JournalTOCs

Chinese Journal of Chemical Physics
Journal Prestige (SJR): 0.24

Citation Impact (citeScore): 1
Number of Followers: 1

Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1674-0068 - ISSN (Online) 2327-2244
Published by AIP

[27 journals]

Theoretical description of water from single-molecule to condensed phase:
Recent progress on potential energy surfaces and molecular dynamics
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Jun Chen, Wei Zhuang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 227-241, April 2022.
  In this work, we review recent progress on the view of potential energy surfaces and molecular dynamics study of water and its related reactions in the last decade or so. Some important gas-phase reactions of water with radicals, chemisorbed dissociative dynamics of water on solid surfaces, and statistical mechanics and vibrational spectrum simulations of water from clusters to the condensed phase have been introduced. The recently developed machine learning techniques, such as the neural networks in a combination of permutational invariant polynomials or fundamental invariants, the atomic neural networks framework, the gaussian approximation potentials with the smooth overlap of atomic position kernel, as well as the many-body expansion framework for the construction of highly accurate potential energy surfaces, have also been discussed. Finally, some suggestions have been provided for further improvement of the potential energy surfaces and dynamics methods of water-related systems.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:19:09Z
  DOI: 10.1063/1674-0068/cjcp2201005
Effects of single quantum rotational excitation on reaction of F+D2 at
collision energies between 44 and 164 cm−1
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Zhirun Jiao, Heilong Wang, Yu Li, Hongtao Zhang, Chunlei Xiao, Xueming Yang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 263-269, April 2022.
  There is no general picture to describe the influences of reagent rotational excitation on the reaction, which proceeds via the tunnelling mechanism at collision energies far below the reaction barrier. Here we report a crossed beam study on the prototypical reaction of F + D2(v=0, j=0,1) → DF(v′) + D at collision energies between 44 and 164 cm−1 with the scheme of multichannel D-atom Rydberg tagging time-of-flight detection. Vibrational state resolved differential cross sections are obtained at v′=2, 3, 4 levels. The effects of reagent rotational excitation were investigated at an equivalent amount of total energy by precise tuning of translational energies. Compared with translation, the rotation of D2 is found to be more efficient to promote the title reaction. Profound differences introduced by rotation of D2 are also observed on the angular distribution and quantum state distribution of DF products. We hope the present work could provide an example for understanding the effects of reagent rotational excitation on the chemical reaction at energies that are much lower than the reaction barrier.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:19:08Z
  DOI: 10.1063/1674-0068/cjcp2201002
Effect of solvent polarity on excited-state double proton transfer process
of 1,5-dihydroxyanthraquinone
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Zheng-Ran Wang, Li-Xia Zhu, Xing-Lei Zhang, Bo Li, Yu-Liang Liu, Yong-Feng Wan, Qi Li, Yu Wan, Hang Yin, Ying Shi
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 289-294, April 2022.
  The excited-state double proton transfer (ES-DPT) properties of 1,5-dihydroxyanthraquinone (1,5-DHAQ) in various solvents were investigated using femtosecond transient absorption spectroscopy and the DFT/TDDFT method. The steady-state fluorescence spectra in toluene, tetrahydrofuran (THF) and acetonitrile (ACN) solvents presented that the solvent polarity has an effect on the position of the ESDPT fluorescence emission peak for the 1,5-DHAQ system. Transient absorption spectra show that the increasing polarity of the solvent accelerates the rate of excited state dynamics. Calculated potential energy curves analysis further verified the experimental results. The ESDPT barrier decreases gradually with the increase of solvent polarity from toluene, THF to ACN solvent. It is convinced that the increase of solvent polarity can promote the occurrence of the ESDPT dynamic processes for the 1,5-DHAQ system. This work clarifies the mechanism of the influence of solvent polarity on the ESDPT process of 1,5-DHAQ, which provides novel ideas for design and synthesis of new hydroxyanthraquinone derivatives.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:19:07Z
  DOI: 10.1063/1674-0068/cjcp2111251
Chinese Abstracts
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page i-iv, April 2022.
  
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:19:06Z
  DOI: 10.1063/1674-0068/35/02/cabs
A mechanistic switch in C−H bond activation by elusive FeV(O)(TAML)
reaction intermediate: A theoretical study
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Anran Zhou, Zhiqiang Fu, Xuanyu Cao, Yufen Zhao, Yong Wang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 383-389, April 2022.
  The divergent behavior of C−H bond oxidations of aliphatic substrates compared to those of aromatic substrates shown in Gupta's experiment was mechanistically studied herein by means of density functional theory calculations. Our calculations reveal that such difference is caused by different reaction mechanisms between two kinds of substrates (the aliphatic cyclohexane, 2,3-dimethylbutane and the aromatic toluene, ethylbenzene and cumene). For the aliphatic substrates, C−H oxidation by the oxidant FeV(O)(TAML) is a hydrogen atom transfer process; whereas for the aromatic substrates, C−H oxidation is a proton-coupled electron transfer (PCET) process with a proton transfer character on the transition state, that is, a proton-coupled electron transfer process holding a proton transfer-like transition state (PCET(PT)). This difference is caused by the strong π−π interactions between the tetra-anionic TAML ring and the phenyl ring of the aromatic substrates, which has a “pull” effect to make the electron transfer from substrates to the Fe=O moiety inefficient.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:19:06Z
  DOI: 10.1063/1674-0068/cjcp2111230
Theoretical study on Xe⋯N non-covalent interactions: Three
hybridization N with XeO3 and XeOF2
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Su-jun Ji, Zhi-ling Ding, Hang Yin, Dao-yuan Zheng, Jin-feng Zhao
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 322-330, April 2022.
  The interactions of complexes of XeOF2 and XeO3 with a series of different hybridization N-containing donors are studied by means of DFT and MP2 calculations. The aerogen bonding interaction energies range from 6.5 kcal/mol to 19.9 kcal/mol between XeO3 or XeOF2 and typical N-containing donors. The sequence of interaction for N-containing hybridization is sp3>sp2>sp, and XeO3 is higher than XeOF2. For some donors of sp2 and sp3 hybridization, the steric effect plays a minor role in the interaction with the evidence of reduced density gradient plots. The dominant stable part is the electrostatic interaction. In complex of XeO3, the weight of polarization is larger than dispersion, while the situation is opposite for XeOF2 complexes. Except for the sum of the maximum value of molecular electrostatic potential on Xe atom and minimum value of molecular electrostatic potential on N atom, the otherfive interaction parameters including the potential energy density at bond critical point, the equilibrium distances, interaction energies with the basis set superposition error correction, localized molecular orbital energy decomposition analysis interaction energies, and the electron charge density, show great linear correlation coefficients with each other.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:19:04Z
  DOI: 10.1063/1674-0068/cjcp2110182
Non-adiabatic couplings induced complex-forming mechanism in H+MgH+
→ Mg++H2 reaction
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Bayaer Buren, Ye Mao, Zijiang Yang, Maodu Chen
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 345-352, April 2022.
  A chemical process may involve multiple adiabatic electronic states, and non-adiabatic couplings play an important role in the reaction mechanism. In this work, the effect of non-adiabatic couplings in the H+MgH+ → Mg+ + H2 reaction are studied using the time-dependent wave packet method and trajectory surface hopping method. The calculated results show that the reaction follows a direct abstraction process when the non-adiabatic couplings are neglected. However, when non-adiabatic couplings are included in the calculations, a long-lived excited state complex (MgH2+)* can be formed during the reaction. These direct and complex-forming reaction pathways are revealed by trajectory surface hopping calculations. The non-adiabatic couplings induced complex-forming mechanism not only increases the reactivity but also has significant effect on the product vibrational state distribution.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:19:02Z
  DOI: 10.1063/1674-0068/cjcp2111237
Time-dependent quantum wave packet calculation for reaction [math] on ab
Initio potential energy surface
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Hong-yu Ma, Cheng-yuan Zhang, Yu-zhi Song, Feng-cai Ma, Yong-qing Li
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 338-344, April 2022.
  The time-dependent wave packet propagation method was applied to investigate the dynamic behaviours of the reaction [math] based on the electronic ground state (2A′) potential energy surface of the SH2− ionic molecule. The collision energy dependent reaction probabilities and integral cross sections are obtained. The numerical results suggest that there are significant oscillation structures over all the studied range of the collision energies. The vibrational excitation and rotational excitation of the diatomic reagent H2 promote the reactivity significantly as suggested by the numerical total reaction probabilities with the initial rotational quantum number of j = 0, 2, 4, 6, 8, 10, and the vibrational quantum number v = 0, 1, 2, 3, 4. The numerical integral cross sections are quite consistent with the experimental data reported in previous work.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:54Z
  DOI: 10.1063/1674-0068/cjcp2111239
Ultrafast decay dynamics of 2-hydroxypyridine excited to S1 electronic
state
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Yan-jun Min, Wen-peng Yuan, Dong-yuan Yang, Dong-xu Dai, Sheng-rui Yu, Guo-rong Wu, Xue-ming Yang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 242-248, April 2022.
  The S1 state decay dynamics of 2-hydroxypyridine following UV excitation at a wavelength range of 276.9−250.0 nm is investigated using femtosecond time-resolved photoelectron imaging technique. Based on pump wavelength dependence of the decay dynamics, a refined decay picture is proposed. At pump wavelength of 276.9 nm, the S1 state is depopulated through intersystem crossing to lower triplet state(s). At 264.0 nm, both intersystem crossing to lower triplet state(s) and internal conversion to the ground state are in operation. At 250.0 nm, internal conversion to the ground state becomes dominated.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:53Z
  DOI: 10.1063/1674-0068/cjcp2111255
Change point detection and trend analysis for time series
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Hong Zhang, Stephen Jeffrey, John Carter
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 399-406, April 2022.
  Trend analysis and change point detection in a time series are frequent analysis tools. Change point detection is the identification of abrupt variation in the process behaviour due to natural or artificial changes, whereas trend can be defined as estimation of gradual departure from past norms. We analyze the time series data in the presence of trend, using Cox-Stuart methods together with the change point algorithms. We applied the methods to the near-surface wind speed time series for Australia as an example. The trends in near-surface wind speeds for Australia have been investigated based upon our newly developed wind speed datasets, which were constructed by blending observational data collected at various heights using local surface roughness information. The trend in wind speed at 10 m is generally increasing while at 2 m it tends to be decreasing. Significance testing, change point analysis and manual inspection of records indicate several factors may be contributing to the discrepancy, such as systematic biases accompanying instrument changes, random data errors (e.g. accumulation day error) and data sampling issues. Homogenization technique and multiple-period trend analysis based upon change point detections have thus been employed to clarify the source of the inconsistencies in wind speed trends.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:52Z
  DOI: 10.1063/1674-0068/cjcp2112266
Excess-electron attachment and ionization of aqueous uridine monophosphate
anion
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Yan Zhang, Xuan-ning Chen, Shu-hui Yin, Song-qiu Yang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 375-382, April 2022.
  We applied quantum mechanics/classical mechanics simulations to study excess-electron attachment and ionization of uridine monophosphate anion (dUMP−) in explicit aqueous solutions. We calculated vertical electron affinities (VEAs), adiabatic electron affinities (AEAs), vertical detachment energies (VDEs), vertical ionization energies (VIEs), and adiabatic ionization energies (AIEs) of the 40 structures obtained from molecular dynamic trajectory. The excess-electron and hole distributions were analyzed in electron attachment and ionization of aqueous dUMP−. The converged mean VEA (−0.31 eV) and AEA (2.13 eV) suggest that excess-electron can easily attach to dUMP−. The mean vertical (−0.50 e) and adiabatic (−0.62 e) excess-electron on uracil reveal that main excess-electrons are localized on nucleobases at the most snapshots. The distributions at several special snapshots demonstrate the excess-electron delocalization over nucleobases/ribose or ribose/phosphate group after the structural relaxations of dUMP2− dianion. The VDE value (2.78 eV) indicates that dUMP2− dianion could be very stable. Moreover, the mean VIE is 8.13 eV which is in agreement with the previous calculation using solvation model. The hole distributions on uracil suggest that the nucleobases are easily ionized after the irradiation of high-energy rays. In vertical ionizations, the holes would be delocalized over uracil and ribose at several snapshots. Observing the adiabatic hole distributions, it can be found that electrons on phosphate group and holes on nucleobases can be transferred to ribose at the special snapshots in the structural relaxation of neutral species.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:50Z
  DOI: 10.1063/1674-0068/cjcp2112288
Excited state trap in erbium doped borate glass
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Kai Huang, Feng Zhang, Feng-Jiao Zhao, Hong-Ming Yin
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 369-374, April 2022.
  Erbium doped borate glass is widely used in luminescent materials, the luminescence dynamics of erbium doped borate glass is of great significance for optimizing and improving the luminous efficiency. The 2% molar ratio erbium doped borate glass was synthesized by the traditional melt quenching method, and annealed at 260 °C below the borate glass transition temperature. The thermal performance parameters of borate glass undoped and doped with Er3+ were measured by differential scanning calorimetry with 10 °C/min. The transient emission spectrum and decay kinetics curves were measured for the luminescence mechanism of erbium doped borate. Er3+ ions have different lifetime when emitted at 556 nm with different excitation wavelengths, the excited state trap may exist in erbium doped borate glass.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:49Z
  DOI: 10.1063/1674-0068/cjcp2111257
Regulation of excited-state intramolecular proton transfer process and
photophysical properties for benzoxazole isothiocyanate fluorescent dyes
by changing atomic electronegativity
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Hongling Zhang, Qingtong Liu, Yiying Wang, Zhe Tang, Panwang Zhou
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 331-337, April 2022.
  Excited-state intramolecular proton transfer (ESIPT) is favored by researchers because of its unique optical properties. However, there are relatively few systematic studies on the effects of changing the electronegativity of atoms on the ESIPT process and photophysical properties. Therefore, we selected a series of benzoxazole isothiocyanate fluorescent dyes (2-HOB, 2-HSB, and 2-HSeB) by theoretical methods, and systematically studied the ESIPT process and photophysical properties by changing the electronegativity of chalcogen atoms. The calculated bond angle, bond length, energy gap, and infrared spectrum analysis show that the order of the strength of intramolecular hydrogen bonding of the three molecules is 2-HOB2-HSeB. In addition, the calculated electronic spectrum shows that as the atomic electronegativity decreases, the emission spectrum has a redshift. Therefore, this work will offer certain theoretical guidance for the synthesis and application of new dyes based on ESIPT properties.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:38Z
  DOI: 10.1063/1674-0068/cjcp2110209
K-means find density peaks in molecular conformation clustering
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Guiyan Wang, Ting Fu, Hong Ren, Peijun Xu, Qiuhan Guo, Xiaohong Mou, Yan Li, Guohui Li
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 353-368, April 2022.
  Performing cluster analysis on molecular conformation is an important way to find the representative conformation in the molecular dynamics trajectories. Usually, it is a critical step for interpreting complex conformational changes or interaction mechanisms. As one of the density-based clustering algorithms, find density peaks (FDP) is an accurate and reasonable candidate for the molecular conformation clustering. However, facing the rapidly increasing simulation length due to the increase in computing power, the low computing efficiency of FDP limits its application potential. Here we propose a marginal extension to FDP named K-means find density peaks (KFDP) to solve the mass source consuming problem. In KFDP, the points are initially clustered by a high efficiency clustering algorithm, such as K-means. Cluster centers are defined as typical points with a weight which represents the cluster size. Then, the weighted typical points are clustered again by FDP, and then are refined as core, boundary, and redefined halo points. In this way, KFDP has comparable accuracy as FDP but its computational complexity is reduced from O(n2) to O(n). We apply and test our KFDP method to the trajectory data of multiple small proteins in terms of torsion angle, secondary structure or contact map. The comparing results with K-means and density-based spatial clustering of applications with noise show the validation of the proposed KFDP.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:38Z
  DOI: 10.1063/1674-0068/cjcp2111261
Photo-induced ultrafast electron dynamics in anatase and rutile TiO2:
Effects of electron-phonon interaction
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Man Lian, Yu-Chen Wang, Shiping Peng, Yi Zhao
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 270-280, April 2022.
  The photo-induced ultrafast electron dynamics in both anatase and rutile TiO2 are investigated by using the Boltzmann transport equation with the explicit incorporation of electron-phonon scattering rates. All structural parameters required for dynamic simulations are obtained from ab initio calculations. The results show that although the longitudinal optical modes significantly affect the electron energy relaxation dynamics in both phases due to strong Frohlich-type couplings, the detailed relaxation mechanisms have obvious differences. In the case of a single band, the energy relaxation time in anatase is 24.0 fs, twice longer than 11.8 fs in rutile. This discrepancy is explained by the different diffusion distributions over the electronic Bloch states and different scattering contributions from acoustic modes in the two phases. As for the multiple-band situation involving the lowest six conduction bands, the predicted overall relaxation times are about 47 fs and 57 fs in anatase and rutile, respectively, very different from the case of the single band. The slower relaxation in rutile is attributed to the existence of multiple rate-controlled steps during the dynamic process. The present findings may be helpful to control the electron dynamics for designing efficient TiO2-based devices.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:37Z
  DOI: 10.1063/1674-0068/cjcp2111264
Vacuum ultraviolet free-electron laser photoionization mass spectrometry
of alpha-pinene ozonolysis
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Xiangyu Zang, Zhaoyan Zhang, Chong Wang, Tiantong Wang, Huijun Zheng, Hua Xie, Jiayue Yang, Dongxu Dai, Guorong Wu, Weiqing Zhang, Gang Li, Xueming Yang, Ling Jiang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 281-288, April 2022.
  α-pinene is the most abundant monoterpene that represents an important family of volatile organic compounds. Molecular identification of key transient compounds during the α-pinene ozonolysis has been proven to be a challenging experimental target because of a large number of intermediates and products involved. Here we exploit the recently developed hybrid instruments that integrate aerosol mass spectrometry with a vacuum ultraviolet free-electron laser to study the α-pinene ozonolysis. The experiments of α-pinene ozonolysis are performed in an indoor smog chamber, with reactor having a volume of 2 m3 which is made of fluorinated ethylene propylene film. Distinct mass spectral peaks provide direct experimental signatures of previously unseen compounds produced from the reaction of α-pinene with O3. With the aid of quantum chemical calculations, plausible mechanisms for the formation of these new compounds are proposed. These findings provide crucial information on fundamental understanding of the initial steps of α-pinene oxidation and the subsequent processes of new particle formation.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:37Z
  DOI: 10.1063/1674-0068/cjcp2111220
Full-dimensional potential energy surfaces of ground (X̃2 A′) and
excited (Ã2 A″) electronic States of HCO and absorption spectrum
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Qixin Chen, Shanyu Han, Xixi Hu, Daiqian Xie
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 303-310, April 2022.
  In this work, high-fidelity full-dimensional potential energy surfaces (PESs) of the ground (X̃2 A′) and first doublet excited (Ã2 A″) electronic states of HCO were constructed using neural network method. In total, 4624 high-level ab initio points have been used which were calculated at Davidson corrected internally contracted MRCI-F12 level of theory with a quite large basis set (ACV5Z) without any scaling scheme. Compared with the results obtained from the scaled PESs of Ndengué et al., the absorption spectrum based on our PESs has slightly larger intensity, and the peak positions are shifted to smaller energy for dozens of wavenumbers. It is indicated that the scaling of potential energy may make some unpredictable difference on the dynamical results. However, the resonance energies based on those scaled PESs are slightly closer to the current available experimental values than ours. Nevertheless, the unscaled high-level PESs developed in this work might provide a platform for further experimental and theoretical photodissociation and collisional dynamic studies for HCO system.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:34Z
  DOI: 10.1063/1674-0068/cjcp2112270
Imaging photodissociation dynamics of MgO at 193 nm
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Fang-fang Li, Yu-jie Ma, Jia-xing Liu, Dong Yan, Ang Xu, Feng-yan Wang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 257-262, April 2022.
  In this work, we used time-sliced ion velocity imaging to study the photodissociation dynamics of MgO at 193 nm. Three dissociation pathways are found through the speed and angular distributions of magnesium. One pathway is the one-photon excitation of MgO(X1Σ+) to MgO(G1Π) followed by spin-orbit coupling between the G1Π, 33Π and 15Π states, and finally dissociated to the Mg(3Pu)+O(3Pg) along the 15Π surface. The other two pathways are one-photon absorption of MgO(A1Π) state to MgO(G1Π) and MgO(41Π) state to dissociate into Mg(3Pu)+O(3Pg) and Mg(1Sg)+O(1Sg), respectively. The anisotropy parameters of the dissociation pathways are related to the lifetime of the vibrational energy levels and the coupling of rotational and vibronic spin-orbit states. The total kinetic energy analysis gives D0(Mg−O)=21645±50 cm−1.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:33Z
  DOI: 10.1063/1674-0068/cjcp2112272
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg
state: The S(3PJ = 2, 1, 0) product channels
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Ling Tang, Wentao Chen, Daofu Yuan, Shengrui Yu, Xueming Yang, Xingan Wang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 249-256, April 2022.
  Vacuum ultraviolet (VUV) photodissociation dynamics of carbonyl sulfide was investigated experimentally by using a tunable photolysis light source and the time-sliced velocity map ion imaging technique. Ion images of S(3PJ =2, 1, 0) dissociation products were measured at five photolysis wavelengths from 133.26 nm to 139.96 nm, corresponding to the F Rydberg state of OCS. Two dissociation channels: S(3PJ)+CO(X1Σ+) and S(3PJ)+CO(A3Π) were observed with the former being dominant. The vibrational states of CO co-products were partially resolved in the ion images. The product total kinetic energy releases, anisotropy parameters (β), and the branching ratios of high-lying CO vibrational states were determined for the S(3PJ )+CO(X1Σ+) channel. We found that the anisotropy parameters suddenly changed from negative to positive when OCS was excited to the higher vibrational levels of the F state. Furthermore, the anisotropy parameters for S(3PJ) products of J = 2, 1, 0 were even different. These anomalous phenomena may result from the simultaneous existence of both parallel and perpendicular dissociation mechanisms, suggesting the involvement of other electronic states with different symmetry in the initially-excited energy region. This work provides a further understanding of the nonadiabatic couplings in the VUV photodissociation process of OCS.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:31Z
  DOI: 10.1063/1674-0068/cjcp2112271
Roaming dynamics of H+C2D2 reaction on fundamental-invariant neural
network potential energy surface
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Yuyao Bai, Yan-Lin Fu, Yong-Chang Han, Bina Fu, Dong H. Zhang
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 295-302, April 2022.
  We performed extensive quasiclassical trajectory calculations for the H+C2D2→HD+C2D/D2+C2H reaction based on a recently developed, global and accurate potential energy surface by the fundamental-invariant neural network method. The direct abstraction pathway plays a minor role in the overall reactivity, which can be negligible as compared with the roaming pathways. The acetylene-facilitated roaming pathway dominates the reactivity, with very small contributions from the vinylidene-facilitated roaming. Although the roaming pathways proceed via the short-lived or long-lived complex forming process, the computed branching ratio of product HD to D2 is not far away from 2:1, implying roaming dynamics for this reaction is mainly contributed from the long-lived complex-forming process. The resulting angular distributions for the two product channels are also quite different. These computational results give valuable insights into the significance and isotope effects of roaming dynamics in the biomolecular reactions.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:29Z
  DOI: 10.1063/1674-0068/cjcp2111249
Enhanced crystal quality of perovskite via protonated graphitic carbon
nitride added in carbon-based perovskite solar cells
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Mingxing Guo, Wenchao Liu, Junyan Huang, Jiaqi Liu, Shuhui Yin, Jing Leng
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 390-398, April 2022.
  The quality of perovskite layers has a great impact on the performance of perovskite solar cells (PSCs). However, defects and related trap sites are generated inevitably in the solutionprocessed polycrystalline perovskite films. It is meaningful to reduce and passivate the defect states by incorporating additive into the perovskite layer to improve perovskite crystallization. Here an environmental friendly 2D nanomaterial protonated graphitic carbon nitride (p-g-C3N4) was successfully synthesized and doped into perovskite layer of carbon-based PSCs. The addition of p-g-C3N4 into perovskite precursor solution not only adjusts nucleation and growth rate of methylammonium lead tri-iodide (MAPbI3) crystal for obtaining flat perovskite surface with larger grain size, but also reduces intrinsic defects of perovskite layer. It is found that the p-g-C3N4 locates at the perovskite core, and the active groups -NH2/NH3 and NH have a hydrogen bond strengthening, which effectively passivates electron traps and enhances the crystal quality of perovskite. As a result, a higher power conversion efficiency of 6.61% is achieved, compared with that doped with g-C3N4 (5.93%) and undoped one (4.48%). This work demonstrates a simple method to modify the perovskite film by doping new modified additives and develops a low-cost preparation for carbon-based PSCs.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:29Z
  DOI: 10.1063/1674-0068/cjcp2111243
Low-lying isomers of (TiO2)n (n=2−8) clusters
- Free pre-print version: Loading...
  Rate this result: What is this?
  
  Please help us test our new pre-print finding feature by giving the pre-print link a rating.
  A 5 star rating indicates the linked pre-print has the exact same content as the published article.
  
  Authors: Binli Wang, Abubakar Sadiq Abdullahi, Yahui Wang, Hong-Jun Fan
  Abstract: Chinese Journal of Chemical Physics, Volume 35, Issue 2, Page 311-321, April 2022.
  Although there are diverse bond features of Ti and O atoms, so far only several isomers have been reported for each (TiO2)n cluster. Instead of the widely used global optimization, in this work, we search for the low-lying isomers of (TiO2)n (n=2−8) clusters with up to 10000 random sampling initial structures. These structures were optimized by the PM6 method, followed by density functional theory calculations. With this strategy, we have located many more low-lying isomers than those reported previously. The number of isomers increases dramatically with the size of the cluster, and about 50 isomers were found for (TiO2)7 and (TiO2)8 with the energy within 30 kcal/mol. Furthermore, new lowest isomers have been located for (TiO2)5 and (TiO2)8, and isomers with three terminal oxygen atoms, five coordinated oxygen atoms as well as six coordinated titanium atoms have been located. Our work highlights the diverse structural features and a large number of isomers of small TiO2 clusters.
  Citation: Chinese Journal of Chemical Physics
  PubDate: 2022-05-02T08:18:28Z
  DOI: 10.1063/1674-0068/cjcp2111245