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http://dx.doi.org/10.5012/bkcs.2014.35.4.1061

Wavepacket Correlation Function Approach for Nonadiabatic Reactions: Quasi-Jahn-Teller Model  

Park, Heesoo (Seoul National University)
Shin, Changkyun (Seoul National University)
Shin, Seokmin (Seoul National University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.4, 2014 , pp. 1061-1066 More about this Journal
Abstract
Time-dependent formulations of the reactive scattering theory based on the wavepacket correlation functions with the M${\phi}$ller 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.
Keywords
Wavepacket correlation function; Nonadiabatic reaction; Conical intersection;
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