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^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

80 Scopus citations

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 (US)
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
State	Published - Dec 15 2003

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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10.1063/1.1623481

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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.",

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

Abstract

ASJC Scopus subject areas

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