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mode-specific and bond-selective dissociative chemisorption of CHD_3 and CH_2D_2 on Ni(111) revisited using a new potential energy surface

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Science China Chemistry 2018年第9期61卷 1134-1142页

作者： Xueyao Zhou Bin Jiang Hefei National Laboratory for Physical Science at the Microscale Department of Chemical Physics University of Science and Technology of China

Dissociative chemisorption of methane on a nickel surface is a prototypical system for studying mode-specific chemistry in gassurface *** recently developed a fifteen-dimensional potential energy surface for this system which has proven to be chemically accurate in reproducing the measured absolute dissociative sticking probabilities of CHD_3in thermal conditions and with vibrational excitation on Ni(111)at high incident ***,using this new potential energy surface,we explored mode specificity and bond selectivity for CHD_3and CH_2D_2dissociative chemisorption at low incidence energies down to^50 k J/mol via a quasi-classical trajectory *** calculated dissociation probabilities are consistent with previous theoretical and experimental ones with an average shift in translational energy of^8 k J/*** results very well reproduce the C–H/C–D branching ratio upon the C–H local mode excitation,which can be rationalized by the sudden vector projection ***,however,the calculated dissociative sticking probabilities are systematically larger than experimental ones,due presumably to the artificial zero point energy leakage into reaction *** high-dimensional quantum dynamics calculations are necessary for acquiring a chemically accurate description of methane dissociative chemisorption at low incident energies.

关键词： mode specificity bond selectivity methane dissociation chemisorption potential energy surface

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Comprehensive Investigations of the Cl+CH_(3)OH→HCl+CH_(3)O/CH_(2)OH Reaction:Validation of Experiment and Dynamic Insights

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CCS Chemistry 2020年第5期2卷 882-894页

作者： Dandan Lu Jun Li Hua Guo School of Chemistry and Chemical Engineering&Chongqing Key Laboratory of Theoretical and Computational Chemistry Chongqing UniversityChongqing 401331 Department of Chemistry and Chemical Biology University of New MexicoAlbuquerqueNew Mexico 87131

Cl+CH_(3)OH→HCl+CH_(3)O/CH_(2)OH is a prototypical multiple-channel ***,ample dynamical and kinetic information is available,but there are still many uncertainties concerning the reaction *** investigations are rare due to the absence of a potential energy surface(PES),which has greatly hindered our understanding of the reaction *** a machine-learning approach,an accurate full-dimensional PES for the title reaction based on tens of thousands of high-level ab initio data is *** dynamical calculations were performed on the PES using quasi-classical trajectories,and the results provide insights into the reaction kinetics and *** calculated non-Arrhenius rate coefficients are consistent with the experimental data,attributable to a complex-forming mechanism at low *** high energies,the reaction is dominated by a direct mechanism,which results in dominant forward scattering via a stripping mechanism augmented by less prominent sideways and backward scattering via a rebound *** collision energies of 5.6 and 8.7 kcal/mol,the measured product translational energy and ro-vibrational state distributions of HCl are well *** addition,mode specificity is revealed and rationalized by the sudden vector projection *** work sheds valuable light on the microscopic mechanism and dynamics of this prototypical multichannel reaction.

关键词： potential energy surface transition state multichannel reaction mode specificity mechanism reaction dynamics kinetics

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mode-Specific Quantum Dynamics Study of OH+H_(2)S→H_(2)O+SH Reaction

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Chinese Journal of Chemical Physics 2022年第1期35卷 200-206,I0064,I0065页

作者： Haipan Xiang Yunpeng Lu Hongwei Song Minghui Yang State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics Innovation Academy for Precision Measurement Science and TechnologyChinese Academy of SciencesWuhan 430071China College of Physical Science and Technology Huazhong Normal UniversityWuhan 430079China Division of Chemistry and Biological Chemistry School of Physical and Mathematical SciencesNanyang Technological UniversitySingapore 637371Singapore Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyWuhan 430071China

The hydrogen abstraction reaction from H_(2)S by OH is of key importance in understanding of the causes of acid rain,air pollution,and climate *** this work,the reaction OH+H_(2)S→H_(2)O+SH is investigated on a recently developed ab initio-based globally accurate potential energy surface by the time-dependent wave packet approach under a reduceddimensional *** reaction behaves like a barrier-less reaction at low collision energies and like an activated reaction with a well-defined barrier at high collision *** either the symmetric or antisymmetric stretching mode of the molecule H_(2)S enhances the reactivity more than exciting the bending mode,which is rationalized by the coupling strength of each normal mode with the reaction *** addition,the modespecific rate constant shows a remarkable non-Arrhenius temperature dependence.

关键词： OH+H_(2)S reaction mode specificity Quantum dynamics Non-Arrhenius behavior

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