Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction

Steven L Mielke, Gregory J. Tawa, Donald G Truhlar, David W. Schwenke

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

We present converged quantum mechanical scattering calculations of reaction and quenching probabilities for a problem involving an electronically excited product. The calculations correspond to two coupled potential energy surfaces representing the ground and first electronically excited state of H2Br. Results are presented for H + HBr → H2 + Br and H + Br → H2 + Br*, where an asterisk denotes electronic excitation, and the lack of an asterisk denotes the electronic ground state. The calculations are carried out by linear algebraic variational methods with a multi-arrangement diabatic basis. These benchmark calculations are used to test a one-dimensional model, which is found to be quantitatively unreliable.

Original languageEnglish (US)
Pages (from-to)57-63
Number of pages7
JournalChemical Physics Letters
Volume234
Issue number1-3
DOIs
StatePublished - Mar 3 1995

Bibliographical note

Funding Information:
This work was supportedin part by the National Science Foundation,t he Army Research Office

Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.

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