Variational calculation of integral cross sections for the reaction F+H2→HF+H

John Z.H. Zhang

doi:10.1016/0009-2614(91)90222-U

Variational calculation of integral cross sections for the reaction F+H₂→HF+H

John Z.H. Zhang

Chemistry

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

Abstract

Accurate reactive scattering calculations of integral cross sections for the reaction F+H₂ were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (K_max) for high J calculations were tested. Calculations using K_max2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (K_maxO) were also shown and are correct semi-quantitatively.

Original language	English (US)
Pages (from-to)	63-67
Number of pages	5
Journal	Chemical Physics Letters
Volume	181
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(91)90222-U
State	Published - Jun 14 1991

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(91)90222-U

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abstract = "Accurate reactive scattering calculations of integral cross sections for the reaction F+H2 were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (Kmax) for high J calculations were tested. Calculations using Kmax2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (KmaxO) were also shown and are correct semi-quantitatively.",

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AB - Accurate reactive scattering calculations of integral cross sections for the reaction F+H2 were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (Kmax) for high J calculations were tested. Calculations using Kmax2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (KmaxO) were also shown and are correct semi-quantitatively.

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Variational calculation of integral cross sections for the reaction F+H₂→HF+H

Abstract

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