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›› 2014, Vol. 31 ›› Issue (2): 171-175.DOI: 10.7523/jssn.2095-6134.2014.02.005

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Theoretical study on the photodissociation of 1,2-C2H4Br2

XIAO Cuiping, PEI Yuwei, LI Wenzuo   

  1. College of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, Shandong, China
  • Received:2013-05-09 Revised:2013-06-09 Online:2014-03-15

Abstract:

The photodissociation of 1,2-C2H4Br2 has been investigated by spin-orbit ab initio calculations. The vertical excitation energies for some excited states of 1,2-C2H4Br2 were calculated. The potential energy curves of 1,2-C2H4Br2 along the C—Br dissociation coordinate were calculated using the MS-CASPT2/CASSI-SO method. The photodissociation channels of 1,2-C2H4Br2 leading to C2H4Br+Br (2P3/2) and C2H4Br+Br*(2P1/2) were clearly assigned based on the calculated results.

Key words: 1,2-C2H4Br2, photodissociation, CASSCF, CASPT2

CLC Number: