TY - JOUR
T1 - Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions
AU - Morelli, John
AU - Hammes-Schiffer, Sharon
N1 - Funding Information:
We thank Professor A. Nitzan for useful comments concerning Eq. (14). We also thank Eric Bittner and John Tully for helpful discussions concerning phase decoherence. We are grateful to Karen Drukker for a helpful reading of the manuscript. We acknowledge financial support from the NSF CAREER program grant CHE-9623813, the Petroleum Research Fund ( administered by the ACS) grant #30432-G6, and the Clare Boothe Luce Foundation.
PY - 1997/4/25
Y1 - 1997/4/25
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(97)00251-0
DO - 10.1016/S0009-2614(97)00251-0
M3 - Article
AN - SCOPUS:0031585972
SN - 0009-2614
VL - 269
SP - 161
EP - 170
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -