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Ab initio study of electronic energy transfer in the quenching of CO*(a 3Π) by H2

✍ Scribed by Robert F. Sperlein; Michael F. Golde; Kenneth D. Jordan

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
637 KB
Volume
142
Category
Article
ISSN
0009-2614

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✦ Synopsis

Potential energy calculations for the interaction of CO( a 'IT) with Hr( X 'C: ) are presented, both at the MC SCF level and with the inclusion of extensive configuration interaction. In C1, geometry, the lowest two 3BI surfaces exhibit a strongly avoided crossing. At the highest level of theory used, the lowest surface provides a barrier-free adiabatic pathway for energy transfer from CO(a) to Hz, the products being CO(X '2') and H,(b '2: ), which dissociates to two H atoms. The energy transfer occurs by a two-electron exchange mechanism.

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