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• W2024796450 abstract "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." @default.
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• W2024796450 date "1997-04-01" @default.
• W2024796450 modified "2023-09-26" @default.
• W2024796450 title "Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions" @default.
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• W2024796450 doi "https://doi.org/10.1016/s0009-2614(97)00251-0" @default.
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