Quantum effects in the F+H2→HF+H reaction. Accurate 3D calculations with a realistic potential energy surface

J. D. Kress; Z. Bačić; G. A. Parker; R. T. Pack

doi:10.1016/S0009-2614(89)87396-8

Quantum effects in the F+H₂→HF+H reaction. Accurate 3D calculations with a realistic potential energy surface

J. D. Kress, Z. Bačić, G. A. Parker, R. T. Pack

Chemistry

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

Abstract

We report accurate benchmark 3D coupled channel calculations for total angular momentum J=0 for the reaction F+H₂→HF+H using a realistic potential energy surface. The adiabatic basis functions are generated using the discrete variable representation method. The resulting reaction probabilities show what appear to be strong quantum resonance features as well as rapid changes in final rotational state distributions.

Original language	English (US)
Pages (from-to)	484-490
Number of pages	7
Journal	Chemical Physics Letters
Volume	157
Issue number	6
DOIs	https://doi.org/10.1016/S0009-2614(89)87396-8
State	Published - May 26 1989

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(89)87396-8

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@article{4e2afa98a0484152b94b9c77d11bd070,

title = "Quantum effects in the F+H2→HF+H reaction. Accurate 3D calculations with a realistic potential energy surface",

abstract = "We report accurate benchmark 3D coupled channel calculations for total angular momentum J=0 for the reaction F+H2→HF+H using a realistic potential energy surface. The adiabatic basis functions are generated using the discrete variable representation method. The resulting reaction probabilities show what appear to be strong quantum resonance features as well as rapid changes in final rotational state distributions.",

author = "Kress, {J. D.} and Z. Ba{\v c}i{\'c} and Parker, {G. A.} and Pack, {R. T.}",

note = "Funding Information: WC thank R.M. Whitnell and J.C. Light for sending us their 2D DVR surface function code, and we thank R.B. Walker for many helpful discussions and for communicating unpublished collinear quantum and BCRLM calculations. This work was performed under the auspices of the US Department of Energy and was also supported in part by the National Science Foundation under Grant No. CHE-8706385.",

year = "1989",

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doi = "10.1016/S0009-2614(89)87396-8",

language = "English (US)",

volume = "157",

pages = "484--490",

journal = "Chemical Physics Letters",

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T1 - Quantum effects in the F+H2→HF+H reaction. Accurate 3D calculations with a realistic potential energy surface

AU - Kress, J. D.

AU - Bačić, Z.

AU - Parker, G. A.

AU - Pack, R. T.

N1 - Funding Information: WC thank R.M. Whitnell and J.C. Light for sending us their 2D DVR surface function code, and we thank R.B. Walker for many helpful discussions and for communicating unpublished collinear quantum and BCRLM calculations. This work was performed under the auspices of the US Department of Energy and was also supported in part by the National Science Foundation under Grant No. CHE-8706385.

PY - 1989/5/26

Y1 - 1989/5/26

N2 - We report accurate benchmark 3D coupled channel calculations for total angular momentum J=0 for the reaction F+H2→HF+H using a realistic potential energy surface. The adiabatic basis functions are generated using the discrete variable representation method. The resulting reaction probabilities show what appear to be strong quantum resonance features as well as rapid changes in final rotational state distributions.

AB - We report accurate benchmark 3D coupled channel calculations for total angular momentum J=0 for the reaction F+H2→HF+H using a realistic potential energy surface. The adiabatic basis functions are generated using the discrete variable representation method. The resulting reaction probabilities show what appear to be strong quantum resonance features as well as rapid changes in final rotational state distributions.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Quantum effects in the F+H₂→HF+H reaction. Accurate 3D calculations with a realistic potential energy surface

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