Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. 5. Comparison between two accurate potential energy surfaces for H + H2 and D + H2

J. D. Kress, Zlatko Bacic, G. A. Parker, R. T. Pack

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Abstract

Accurate 3D quantum calculations for zero total angular momentum are presented for the H + H2 and D + H2 reactions utilizing both the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface (PES) and the double many-body expansion (DMBE) PES. The APH formulation of reactive scattering is employed, and the adiabatic basis (surface) functions are calculated by using the discrete variable representation (DVR) method. The DMBE PES was found to be more reactive than the LSTH PES for both reactions, in accord with its lower classical barrier height.

Original languageEnglish (US)
Pages (from-to)8055-8058
Number of pages4
JournalJournal of Physical Chemistry
Volume94
Issue number21
StatePublished - 1990

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Potential energy surfaces
potential energy
Scattering
scattering
Angular momentum
expansion
angular momentum
formulations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. 5. Comparison between two accurate potential energy surfaces for H + H2 and D + H2",
abstract = "Accurate 3D quantum calculations for zero total angular momentum are presented for the H + H2 and D + H2 reactions utilizing both the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface (PES) and the double many-body expansion (DMBE) PES. The APH formulation of reactive scattering is employed, and the adiabatic basis (surface) functions are calculated by using the discrete variable representation (DVR) method. The DMBE PES was found to be more reactive than the LSTH PES for both reactions, in accord with its lower classical barrier height.",
author = "Kress, {J. D.} and Zlatko Bacic and Parker, {G. A.} and Pack, {R. T.}",
year = "1990",
language = "English (US)",
volume = "94",
pages = "8055--8058",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
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T1 - Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. 5. Comparison between two accurate potential energy surfaces for H + H2 and D + H2

AU - Kress, J. D.

AU - Bacic, Zlatko

AU - Parker, G. A.

AU - Pack, R. T.

PY - 1990

Y1 - 1990

N2 - Accurate 3D quantum calculations for zero total angular momentum are presented for the H + H2 and D + H2 reactions utilizing both the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface (PES) and the double many-body expansion (DMBE) PES. The APH formulation of reactive scattering is employed, and the adiabatic basis (surface) functions are calculated by using the discrete variable representation (DVR) method. The DMBE PES was found to be more reactive than the LSTH PES for both reactions, in accord with its lower classical barrier height.

AB - Accurate 3D quantum calculations for zero total angular momentum are presented for the H + H2 and D + H2 reactions utilizing both the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface (PES) and the double many-body expansion (DMBE) PES. The APH formulation of reactive scattering is employed, and the adiabatic basis (surface) functions are calculated by using the discrete variable representation (DVR) method. The DMBE PES was found to be more reactive than the LSTH PES for both reactions, in accord with its lower classical barrier height.

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