Potential energy curves of ICl and non-adiabatic interactions studied by the spin-orbit CI method

Satoshi Yabushita

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Excited state potential curves of ICl have been obtained by the spin- orbit CI method to describe the non-adiabatic interactions. Variations of each wavefunction are analyzed and three avoided crossings are characterized between 0+(III)/0+(IV), 0+(II)/0+(IV), and 0+(II)/0+(III) at R = 2.85, 3.14 and 3.62 Å, respectively. The second avoided crossing, that was suggested before by Tiemann et al. is proved here for the first time. Our 1II1, 1(II) state crosses with the B state just inside the second avoided crossing, supporting the experimental analyses made by Gordon et al. and Tiemann et al. Applying to the B state photodissociation, our potential curves yield the wavelength dependence of the branching ratios, I(2P(3/2))+Cl(2P(3/2))/I(2P(3/2))+Cl(2P(1/2)), in good agreement with experimental results. Photodissociation from the second absorption band is also discussed based on our theoretical and recent experimental results.

Original languageEnglish
Pages (from-to)523-532
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume461-462
DOIs
Publication statusPublished - 1999 Apr 2

Keywords

  • Avoided crossing
  • Fine structure branching ratio
  • Non-adiabatic interaction
  • Relativistic effective core potential
  • Spin-orbit CI method

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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