Modified potential energy surface and time-dependent wave packet dynamics study for Cl + CH4 -> HCl + CH3 reaction

作者：Yang Mao you; Yang Chuan Lu^*; Chen Ljian zhong; Zhang Qing gang

来源：Chemical Physics, 2008, 354(1-3): 180-185.

DOI：10.1016/j.chemphys.2008.10.009

• Potential energy surface
• Time-dependent wave packet method
• Semirigid vibrating rotor target model
• Integral cross-section

Based on the ab initio results of reactants, products and saddle point at the CCSD(T)/aug-cc-pvtz level, a modified analytical potential energy surface (PES) for Cl + CH4 -> HCl + CH3 reaction is calibrated. In this process, the geometries and vibrational frequencies of the reactants, the products and the saddle point are adjusted, and the experimental rate constants are also emphasized. Then discussions are involved concerning some characters of the present PES. To test its dynamical properties, reduced-dimensional time-dependent wave packet calculations are performed. Both the static and dynamical properties of the present PES are analyzed and compared with the experimental and other theoretical results available at present.

• 出版日期2008-12-10
• 单位山东师范大学; 鲁东大学