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; Z. Bačić; G. A. Parker; R. T. Pack

doi:10.1021/j100384a016

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, Z. Bačić, G. A. Parker, R. T. Pack

Chemistry

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

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 language	English (US)
Pages (from-to)	8055-8058
Number of pages	4
Journal	Journal of physical chemistry
Volume	94
Issue number	21
DOIs	https://doi.org/10.1021/j100384a016
State	Published - 1990

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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10.1021/j100384a016

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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 Z. Ba{\v c}i{\'c} and Parker, {G. A.} and Pack, {R. T.}",

year = "1990",

doi = "10.1021/j100384a016",

language = "English (US)",

volume = "94",

pages = "8055--8058",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

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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 - Bačić, Z.

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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JF - Journal of physical chemistry

IS - 21

ER -

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

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