3D quantum scattering calculations of the reaction He + H+2 → HeH+ + H for total angular momentum J = 0

John Z.H. Zhang; Danny L. Yeager; William H. Miller

doi:10.1016/0009-2614(90)87241-I

3D quantum scattering calculations of the reaction He + H⁺₂ → HeH⁺ + H for total angular momentum J = 0

John Z.H. Zhang, Danny L. Yeager, William H. Miller

Chemistry

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

Abstract

An improved version of the S-matrix Kohn variational method has been applied to calculating 3D quantum reaction probabilities of the ion-molecular reaction He + H⁺₂ (v → HeH⁺ + H. The calculation is carried out for total angular momentum J = 0 and employs the DIM potential surface of Kuntz. Our results show that vibrational excitation of H⁺₂ enhances the reaction probabilities and are in qualitative agreement with early experimental results. The calculated reaction probabilities are found to be highly oscillatory as a function of scattering energy and are associated with resonance of the system.

Original language	English (US)
Pages (from-to)	489-495
Number of pages	7
Journal	Chemical Physics Letters
Volume	173
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(90)87241-I
State	Published - Oct 19 1990

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(90)87241-I

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title = "3D quantum scattering calculations of the reaction He + H+2 → HeH+ + H for total angular momentum J = 0",

abstract = "An improved version of the S-matrix Kohn variational method has been applied to calculating 3D quantum reaction probabilities of the ion-molecular reaction He + H+2 (v → HeH+ + H. The calculation is carried out for total angular momentum J = 0 and employs the DIM potential surface of Kuntz. Our results show that vibrational excitation of H+2 enhances the reaction probabilities and are in qualitative agreement with early experimental results. The calculated reaction probabilities are found to be highly oscillatory as a function of scattering energy and are associated with resonance of the system.",

author = "Zhang, {John Z.H.} and Yeager, {Danny L.} and Miller, {William H.}",

note = "Funding Information: Financial support from National Science Foundation, Grant No. CHE84-16345 is gratefully ao knowledged. DLY would also like to acknowledge support from the Robert A. Welch Foundation, Grant No. A-770. The numerical calculations were carried out on the Cray X-MP/14 at Berkeley and on the Cray-2 of the Numerical Aerodynamic Simulation Program at NASA-AmesR esearch Center. We would also like to thank Dr. Kress, Dr. Walker, and Dr. Hayes (ref. [ 181) for sending us a preprint of their work on this reaction.",

year = "1990",

month = oct,

day = "19",

doi = "10.1016/0009-2614(90)87241-I",

language = "English (US)",

volume = "173",

pages = "489--495",

journal = "Chemical Physics Letters",

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T1 - 3D quantum scattering calculations of the reaction He + H+2 → HeH+ + H for total angular momentum J = 0

AU - Zhang, John Z.H.

AU - Yeager, Danny L.

AU - Miller, William H.

N1 - Funding Information: Financial support from National Science Foundation, Grant No. CHE84-16345 is gratefully ao knowledged. DLY would also like to acknowledge support from the Robert A. Welch Foundation, Grant No. A-770. The numerical calculations were carried out on the Cray X-MP/14 at Berkeley and on the Cray-2 of the Numerical Aerodynamic Simulation Program at NASA-AmesR esearch Center. We would also like to thank Dr. Kress, Dr. Walker, and Dr. Hayes (ref. [ 181) for sending us a preprint of their work on this reaction.

PY - 1990/10/19

Y1 - 1990/10/19

N2 - An improved version of the S-matrix Kohn variational method has been applied to calculating 3D quantum reaction probabilities of the ion-molecular reaction He + H+2 (v → HeH+ + H. The calculation is carried out for total angular momentum J = 0 and employs the DIM potential surface of Kuntz. Our results show that vibrational excitation of H+2 enhances the reaction probabilities and are in qualitative agreement with early experimental results. The calculated reaction probabilities are found to be highly oscillatory as a function of scattering energy and are associated with resonance of the system.

AB - An improved version of the S-matrix Kohn variational method has been applied to calculating 3D quantum reaction probabilities of the ion-molecular reaction He + H+2 (v → HeH+ + H. The calculation is carried out for total angular momentum J = 0 and employs the DIM potential surface of Kuntz. Our results show that vibrational excitation of H+2 enhances the reaction probabilities and are in qualitative agreement with early experimental results. The calculated reaction probabilities are found to be highly oscillatory as a function of scattering energy and are associated with resonance of the system.

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3D quantum scattering calculations of the reaction He + H⁺₂ → HeH⁺ + H for total angular momentum J = 0

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