The H3 potential surface revisited

New ab initio configuration interaction (CI) calculations have been performed to investigate the accuracy of the best analytical H3 potential surface, the so-called LSTH surface, for the description of the H+H2 (v=1) reaction. The suty is motivated by the discrepancies between experimental and theor...

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Bibliographic Details
Published in:The Journal of chemical physics 1985-01, Vol.82 (2), p.1050-1051
Main Authors: BLOMBERG, M. R. A, LIU, B
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Exact sciences and technology
Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
Physics
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Summary:New ab initio configuration interaction (CI) calculations have been performed to investigate the accuracy of the best analytical H3 potential surface, the so-called LSTH surface, for the description of the H+H2 (v=1) reaction. The suty is motivated by the discrepancies between experimental and theoretical total rate constants for the H+H2 (v=1) and D+H2 (v=1) reactions and also between the experimental and theoretical rotational distributions in the HD (v=1,2) product of the D+H2 (v=1) reaction. The errors in the LSTH surface are found to be too small rate constants that are obtained in most of the theoretical calculations. Also for the high lying linear parts of the potential surface the errors are very small, but it is harder to asses the effects of these small errors on the rotational distributions of the product HD (v=1,2). (AIP)
ISSN:0021-9606
1089-7690
DOI:10.1063/1.448527