Electron nuclear dynamics of H+ + H2O collisions

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

doi:10.1016/S0009-2614(97)01010-5

Electron nuclear dynamics of H⁺ + H₂O collisions

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	241-246
Number of pages	6
Journal	Chemical Physics Letters
Volume	279
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(97)01010-5
State	Published - Nov 14 1997

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title = "Electron nuclear dynamics of H+ + H2O collisions",

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.",

author = "M. Hedstr{\"o}m and Morales, {J. A.} and E. Deumens and Y. {\"O}hrn",

note = "Funding Information: We acknowledge support for the Office of Naval Research. One of us (MH) thanks the Sweden-America Foundation for a scholarship that made his stay at the University of Florida possible. Computations have been performed at the John C, Slater Computing Facility at QTP. Support of this facility by the IBM Corporation through its 1996 SUR program is gratefully acknowledged,",

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AU - Hedström, M.

AU - Morales, J. A.

AU - Deumens, E.

AU - Öhrn, Y.

N1 - Funding Information: We acknowledge support for the Office of Naval Research. One of us (MH) thanks the Sweden-America Foundation for a scholarship that made his stay at the University of Florida possible. Computations have been performed at the John C, Slater Computing Facility at QTP. Support of this facility by the IBM Corporation through its 1996 SUR program is gratefully acknowledged,

PY - 1997/11/14

Y1 - 1997/11/14

N2 - 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.

AB - 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.

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EP - 246

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3-4

ER -

Electron nuclear dynamics of H+ + H2O collisions

Abstract

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Electron nuclear dynamics of H⁺ + H₂O collisions