Theoretical study of the mechanism for spin-forbidden quenching process O(1D) + CO2(1Σg+) → O(3P) + CO2(1Σg +)

Guanghui Yang, Li Yao, Xin Zhang, Qingtian Meng, Ke Li Han

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Abstract

The mechanism of the spin-forbidden quenching process O(1D) + CO2(1Σg+) → O( 3P) + CO2(1Σg+) was investigated by ab initio quantum chemistry methods. The calculations showed the singlet potential surface [O(1D)+CO2] is attractive where a strongly bound intermediate complex CO3 is formed in the potential basin without a transition state, whereas the complex CO3 that is formed on the triplet surface [O(3P)+CO3] must overcome a barrier. The complex channel was documented by searching minimum energy intersection points in the region of the bound complex CO3 and calculating spin-orbit coupling at the point. A direct channel was proposed by a study of cross point of singlet and triplet PESs with different collision angles and calculations of spin-orbit coupling at those cross points in a nonbound region of the [O(1D)+CO3] system. The mechanism of the energy transfer is discussed on the basis of the theoretical results.

Original languageEnglish (US)
Pages (from-to)154-159
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume105
Issue number2
DOIs
StatePublished - Oct 15 2005

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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