An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene

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Abstract

In concert with the latest experiment of velocity imaging technique [X. P. Zhang et al., ChemPhysChem 9, 1130 (2008)], quantum chemical calculations with relativistic effect were performed on the photodissociation of bromobenzene (BrPh) and iodobenzene (IPh) at 266 nm. The method of multistate second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction was employed to calculate the potential energy curves for the ground and low-lying excited states of BrPh and IPh along their photodissociation reaction coordinates. The dissociation mechanisms with products of X(P-2(3/2)) and X*(P-2(1/2)) (X = Br, I) states were clarified. (C) 2009 American Institute of Physics. [doi:10.1063/1.3236845]

Details

Authors
  • Shu-Feng Chen
  • Feng-Yi Liu
  • Ya-Jun Liu
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
JournalJournal of Chemical Physics
Volume131
Issue number12
Publication statusPublished - 2009
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)