Comparison of quantum scattering calculations for the H + H2 reaction using the LSTH and DMBE potentials

Scott M. Auerbach, John Z.H. Zhang, William H. Miller

Research output: Contribution to journalArticlepeer-review

Abstract

The results of a comparison of quantum scattering calculations based on the S-matrix version of the Kohn variational principle, using the Liu-Siegbahn-Truhlar-Horowitz (LSTH) and double many-body expansion (DMBE) potential-energy surfaces for the H + H2 reaction, are reported. We focus on the particular state-to-state cross-sections [(v = 0, j = 0) → (v′ = 1, j′ = 1, 3)] for which there is an unresolved discrepancy between experimental and theoretical results, in order to estimate the sensitivity of the theoretical results to the accuracy of the potential. The potentials differ most significantly in their bending dependence near the H3 transition state. The difference between the potentials at the saddle point varies between 1 and 2% for various fixed angles. Partial cross-sections are presented for total J = 0 and 10 over a wide range of energy (0.9-1.3 eV total energy). The energy-dependent state-to-state cross-sections for the above transitions are quite insensitive to the difference between the potentials for all values of total J considered. The product state distributions for the energies at which scattering resonances have been experimentally reported are similarly insensitive to the difference in the H3 bending potential. We conclude from this brute-force comparison that the accuracy of the quantum scattering calculations is not subject to anomalous sensitivity.

Original languageEnglish (US)
Pages (from-to)1701-1704
Number of pages4
JournalJournal of the Chemical Society, Faraday Transactions
Volume86
Issue number10
DOIs
StatePublished - 1990

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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