Electron nuclear dynamics of H+ + H2O collisions

M. Hedström, J. A. Morales, E. Deumens, Y. Öhrn

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33 Scopus citations

Abstract

Proton water collisions at 46 eV in the center of mass frame are studied within the electron nuclear dynamics theory (END). The electronic degrees of freedom are described with a coherent state formulation of determinantal wavefunctions. The nuclei are treated as classical particles but full nonadiabatic couplings are retained. The equations of motion are formulated in a generalized phase space and bypass the use of preconstructed potential energy surfaces. Differential cross sections for inelastic and electron transfer reactions as well as energy transfer are compared with experiment.

Original languageEnglish
Pages (from-to)241-246
Number of pages6
JournalChemical Physics Letters
Volume279
Issue number3-4
DOIs
StatePublished - Nov 14 1997

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