Stabilization calculations of resonance energies for the coplanar reactions H+FH and H+H2

Jack G. Lauderdale, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We propose that the second moments of a generalized radius be used as a criterion to select the "best" resonance wave function and energy from a series of stabilization calculations performed as a function of a real scale parameter. The method is tested for the collinear H+FH→HF+H reaction and the coplanar H+H2→H2+H reaction and is then used to predict 12 resonance energies for the coplanar H+FH→HF+H reaction. All calculations are performed on model potential energy surfaces to allow for comparison with previous related theoretical studies.

Original languageEnglish (US)
Pages (from-to)192-196
Number of pages5
JournalThe Journal of chemical physics
Volume84
Issue number1
DOIs
StatePublished - 1985

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