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]

Detaljer

Författare
  • Shu-Feng Chen
  • Feng-Yi Liu
  • Ya-Jun Liu
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
TidskriftJournal of Chemical Physics
Volym131
Utgivningsnummer12
StatusPublished - 2009
PublikationskategoriForskning
Peer review utfördJa