Cl+CH_4反应的含时量子动力学研究
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摘要
基于新的势能面,运用半刚性振动转子靶(SVRT)模型和含时波包法对Cl+CH_4→HCl+CH_3反应体系进行了计算,给出了反应过程中体系的振动、转动及空间立体效应对该反应的反应几率和反应阈能的影响,并计算了基态的总散射截面和热速率常数.
The semirigid vibrating rotor target (SVRT) model is applied to study the reaction of CH+ CH_4→HCl+CH_3 using time-dependent wave-packet method based on the new potential energy surface. We investigate the influence of vibrational and rotational excitation on the reaction probability and reaction threshold as well as of the spatial steric effect for the title reaction. We also calculate the total cross-section and the rate constant for the ground state.
The semirigid vibrating rotor target (SVRT) model is applied to study the reaction of CH+ CH_4→HCl+CH_3 using time-dependent wave-packet method based on the new potential energy surface. We investigate the influence of vibrational and rotational excitation on the reaction probability and reaction threshold as well as of the spatial steric effect for the title reaction. We also calculate the total cross-section and the rate constant for the ground state.
引文
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[2] Liu X G, Zhang Q G. Time-dependent wave packet dynamics calculation for reaction O(~3P) + CD_4 [J].
[3] Zhang X Q, Zhang S L, Zhang Q G, et al. Reduced dimensionality quantum calculation for reaction SiH_4 + H→H_2+SiH_3[J]. J. At. Mol. Phys. , 2005,22:321(in Chinese)[张绪强,张少龙,张庆刚,等.SiH_4+H→H_2+SiH_3反应的约化维数计算[J].原子与分子物理学报,2005,22:321]
[4] Zhang D H, John Zhang Z H. The semirigid vibrating rotor target model for atom-polyatom reaction H + H_2O→H_2 +OH[J]. J. Chem. Phys., 2000, 112: 585
[5] Zhang D H, John Zhang Z H. Full-dimensional time-dependent treatment for diatom-diatom reactions: The H_2 + OHreaction[J]. J. Chem. Phys. , 1994, 101: 1146
[6] Cipriano R. Marta N, et al. Potential energy surface, kinetics and dynamics study of the Cl + CH4→HCl+CH_3 reaction [J]. J. Chem. Phys., 2006, 124: 124306
[7] Chen Y J, Chu L K, Lin S R, et al. Observation of CH_4(υ=1 or υ=4) in the reaction Cl + CH_4 with time-resolved Fourier-transform infrared absorption spectroscopy[J]. J. Chem. Phys. , 1994, 115: 14