Potential energy surfaces and the spin-orbit coupling for H2O2 photodissociation: The importance of the intersystem crossing for Λ-type polarization of product OH

Akihiro Morita, Shigeki Kato

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9 Citations (Scopus)

Abstract

In order to elucidate the mechanism of H2O2 photodissociation, especially the origin of the Λ-type preference of product OH, we calculated the potential energy surfaces containing the singlet and triplet states with MRCI method and the spin-orbit coupling on the basis of the Breit-Pauli Hamiltonian. We discussed the results with considering the electronic character of the parent H2O2 and its correlation to the Λ-type components of the fragment OH. Consequently, it is proposed that the intersystem crossing from Ã1A to 3B exerts the branching ratio of the Λ-type components. The relation of the Λ-component ratio with the product rotation J is consistent with the recent experimental findings of vector correlation.

Original languageEnglish
Pages (from-to)1067-1073
Number of pages7
JournalJournal of physical chemistry
Volume96
Issue number3
DOIs
Publication statusPublished - 1992
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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