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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 4
BKCSDE 35(4)
April 20, 2014 

Wavepacket Correlation Function Approach for Nonadiabatic Reactions: Quasi-Jahn-Teller Model
Heesoo Park, Changkyun Shin*, Seokmin Shin*
Wavepacket correlation function, Nonadiabatic reaction, Conical intersection
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.
1061 - 1066
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