Proton transfer in solution: Molecular dynamics with quantum transitions
S Hammes‐Schiffer, JC Tully - The Journal of chemical physics, 1994 - pubs.aip.org
We apply" molecular dynamics with quantum transitions"(MDQT), a surface-hopping method
previously used only for electronic transitions, to proton transfer in solution, where the
quantum particle is an atom. We use full classical mechanical molecular dynamics for the
heavy atom degrees of freedom. including the solvent molecules, and treat the hydrogen
motion quantum mechanically. We identify new obstacles that arise in this application of
MDQT and present methods for overcoming them. We implement these new methods to …
previously used only for electronic transitions, to proton transfer in solution, where the
quantum particle is an atom. We use full classical mechanical molecular dynamics for the
heavy atom degrees of freedom. including the solvent molecules, and treat the hydrogen
motion quantum mechanically. We identify new obstacles that arise in this application of
MDQT and present methods for overcoming them. We implement these new methods to …
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