Abstract
E-mail: sshin@snu.ac.kr (S. Shin); sisid1@snu.ac.kr (C. Shin)Received October 25, 2013, Accepted December 11, 2013Time-dependent formulations of the reactive scattering theory based on the wavepacket correlation functionswith the Moller wavepackets for the electronically nonadiabatic reactions are presented. The calculations ofstate-to-state reactive probabilities for the quasi-Jahn-Teller scattering model system were performed. Theconical intersection (CI) effects are investigated by comparing the results of the two-surface nonadiabaticcalculations and the single surface adiabatic approximation. It was found that the results of the two-surfacenonadiabatic calculations show interesting features in the reaction probability due to the conical intersection.Single surface adiabatic calculations with extended Born-Oppenheimer approximation using simplewavepacket phase factor was found to be able to reproduce the CI effect semi-quantitatively, while the singlesurface calculations with the usual adiabatic approximation cannot describe the scattering process for the Jahn-Teller model correctly. Key Words : Wavepacket correlation function, Nonadiabatic reaction, Conical intersectionIntroduction Reactive scattering studies have been successful for 3-and 4-atom bimolecular reactions.
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