Abstract
A general method for fully quantum mechanical wavepacket propagation on multiple adiabatic potential surfaces is developed. An analytical expression is derived for the second-derivative nonadiabatic coupling terms that arise in the adiabatic representation. Both this fully quantum mechanical wavepacket propagation method and the mixed quantum/classical surface hopping method "molecular dynamics with quantum transitions" (MDQT) are applied to a one-dimensional two-state model system for a proton transfer reaction. The remarkable agreement between the wavepacket and the MDQT methods justifies the use of MDQT for simulation of proton transfer reactions in solution.
Original language | English (US) |
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Pages (from-to) | 161-170 |
Number of pages | 10 |
Journal | Chemical Physics Letters |
Volume | 269 |
Issue number | 1-2 |
DOIs | |
State | Published - Apr 25 1997 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry