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

Guanghui Yang, Qingtian Meng, Xin Zhang, Keli Han

Research output: Contribution to journalArticle

3 Citations (Scopus)

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

Fingerprint

Isomerization
isomerization
Photodissociation
Potential energy surfaces
Isomers
photodissociation
Ground state
isomers
potential energy
fragments
dissociation
ground state

All Science Journal Classification (ASJC) codes

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

Cite this

Yang, Guanghui ; Meng, Qingtian ; Zhang, Xin ; Han, Keli. / Theoretical Study on the Formation Mechanism of Iso-CH2I-Cl. In: International Journal of Quantum Chemistry. 2004 ; Vol. 97, No. 2. pp. 719-724.
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Theoretical Study on the Formation Mechanism of Iso-CH2I-Cl. / Yang, Guanghui; Meng, Qingtian; Zhang, Xin; Han, Keli.

In: International Journal of Quantum Chemistry, Vol. 97, No. 2, 15.03.2004, p. 719-724.

Research output: Contribution to journalArticle

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AB - 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.

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