Quasiclassical trajectory study of the F + CH4 reaction dynamics on a dual-level interpolated potential energy surface |
| |
Authors: | Castillo J F Aoiz F J Bañares L Martinez-Nuñez E Fernandez-Ramos A Vazquez S |
| |
Institution: | Departamento de Química Física, Facultad de Química, Universidad Complutense, 28040 Madrid, Spain. jfc@legendre.quim.ucm.es |
| |
Abstract: | An ab initio interpolated potential energy surface (PES) for the F + CH4 reactive system has been constructed using the interpolation method of Collins and co-workers. The ab initio calculations have been performed using second-order M?ller-Plesset (MP2) perturbation theory to build the initial PES. Scaling all correlation (SAC) methodology has been employed to improve the ab initio calculations and to construct a dual-level PES. Using this PES, a detailed quasiclassical trajectory study of integral and differential cross sections, product rovibrational populations and internal energy distributions has been carried out for the F + CH4 and F + CD4 reactions and the theoretical results have been compared with the available experimental data. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|