Role of molecular distortions in the spin-orbit coupling between the singlet and triplet states of the 4π electron systems C4H4, C5H5+, and C3H3-

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Abstract

The SOC between the single and triplet states of cyclobutadiene, cyclopentadienyl cation, and cyclopropenyl anion was studied as a function of certain molecular distortions. Based on the SOC and the distortion energy, it was concluded that the order of the transition probability should lie in the order cyclopropenyl anion>cyclobutadiene>cyclopentadienyl cation.

Original languageEnglish
Pages (from-to)9243-9254
Number of pages12
JournalJournal of Chemical Physics
Volume115
Issue number20
DOIs
Publication statusPublished - Nov 22 2001

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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