Photodissociation reaction of phosgene - First theoretical evidence for the asynchronously concerted three-body decay

Yu Wen Wang*, Quan Song Li, Xue Bo Chen, Wei Hai Fang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the Cl 2CO dissociation in the S 0, S 1 and T 1 states. An asynchronously concerted decay was found to be the dominant channel for the Cl 2CO photodissociation at 235 nm. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.

Original languageEnglish
Pages (from-to)1343-1345
Number of pages3
JournalActa Chimica Sinica
Volume61
Issue number9
Publication statusPublished - 2003
Externally publishedYes

Keywords

  • Cl CO
  • Photodissociation
  • ab initio

Fingerprint

Dive into the research topics of 'Photodissociation reaction of phosgene - First theoretical evidence for the asynchronously concerted three-body decay'. Together they form a unique fingerprint.

Cite this