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Journal of Chemical Physics

Journal of Chemical Physics

IF: 3.1
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Relativistic multireference calculation of photodissociation of o-, m-, and p-bromofluorobenzene.

Published:21 March 2011 DOI: 10.1063/1.3565445 PMID: 21428615
Wen-Zuo Li, Shu-Feng Chen, Ya-Jun Liu

Abstract

Quantum chemical calculations with relativistic effects were performed on the photodissociation of o-, m-, and p-bromofluorobenzene (o-, m-, and p-BrFPh) 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 o-, m-, and p-BrFPh along their photodissociation reaction coordinates. The dissociation mechanisms with products of Br((2)P(3∕2)) and Br(?)((2)P(1∕2)) states were clarified with the computed potential energy curves and the surface crossings. The current calculations augmented previous theoretical investigations by including relativistic effects and resolved some differences of experimental assignment regarding the dissociation channels of o-, m-, and p-BrFPh.

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