Abstract
Time-dependent formulations of the reactive scattering theory based on the wavepacket correlation functions with the Møller wavepackets for the electronically nonadiabatic reactions are presented. The calculations of state-to-state reactive probabilities for the quasi-Jahn-Teller scattering model system were performed. The conical intersection (CI) effects are investigated by comparing the results of the two-surface nonadiabatic calculations and the single surface adiabatic approximation. It was found that the results of the two-surface nonadiabatic calculations show interesting features in the reaction probability due to the conical intersection. Single surface adiabatic calculations with extended Born-Oppenheimer approximation using simple wavepacket phase factor was found to be able to reproduce the CI effect semi-quantitatively, while the single surface calculations with the usual adiabatic approximation cannot describe the scattering process for the Jahn-Teller model correctly.
Original language | English |
---|---|
Pages (from-to) | 1067-1072 |
Number of pages | 6 |
Journal | Bulletin of the Korean Chemical Society |
Volume | 35 |
Issue number | 4 |
DOIs | |
State | Published - 20 Apr 2014 |
Keywords
- Conical intersection
- Nonadiabatic reaction
- Wavepacket correlation function