Theoretical studies of intersystem crossing effects in the O(3P, 1D) + H2 reaction

Biswajit Maiti; George C. Schatz

doi:10.1063/1.1623481

Theoretical studies of intersystem crossing effects in the O(³P, ¹D) + H₂ reaction

Biswajit Maiti, George C. Schatz

Northwestern University

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75 Citations (Scopus)

Abstract

A new procedure to study intersystem crossing effects in bimolecular reaction dynamics was developed and applied to the O+H₂ reaction. The required spin-orbit coupling matrix elements were computed using a truncated and decoupled four-state basis and these spin-orbit matrix elements were fitted to obtain smooth coupling surfaces in full dimensionality for the first time. In addition, a novel mixed representation for performing the TSH calculations was introduced.

Original language	English
Pages (from-to)	12360-12371
Number of pages	12
Journal	Journal of Chemical Physics
Volume	119
Issue number	23
DOIs	https://doi.org/10.1063/1.1623481
Publication status	Published - Dec 15 2003

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Maiti, B., & Schatz, G. C. (2003). Theoretical studies of intersystem crossing effects in the O(³P, ¹D) + H₂ reaction. Journal of Chemical Physics, 119(23), 12360-12371. https://doi.org/10.1063/1.1623481

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10.1063/1.1623481