Theoretical Study on the Formation Mechanism of Iso-CH2I-Cl

Guanghui Yang, Qingtian Meng, Xin Zhang, Keli Han

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

The dissociation and isomerization reaction mechanism on the ground-state potential energy surface for CH2ClI are investigated by ab initio calculations. It is found that the isomer iso-CH2I-Cl can be produced from either the recombination of the photodissociation fragments or the isomerization reaction of CH2ClI, rather than from isomerization reaction of iso-CH2Cl-I. Further explanations of experimental results are also presented.

Original languageEnglish (US)
Pages (from-to)719-724
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume97
Issue number2
DOIs
StatePublished - Mar 15 2004

All Science Journal Classification (ASJC) codes

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

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