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›› 2011, Vol. 28 ›› Issue (4): 448-456.DOI: 10.7523/j.issn.2095-6134.2011.4.004

• Research Articles • Previous Articles     Next Articles

Theoretical study on CN-loss photodissociation of the C6H5CN+ ion in the low-lying electronic states

DONG Hua, CHEN Bo-Zhen, YU Shu-Yuan   

  1. College of Chemistry and Chemical Engineering, Graduate University, Chinese Academy of Sciences, Beijing 100049, China
  • Received:2010-07-15 Revised:2010-09-13 Online:2011-07-15
  • Supported by:

    Supported by National Natural Science Foundation of China (20773161)

Abstract:

CN-loss photodissociation of the C6H5CN+ ion has been studied within the C 2v symmetry using CASSCF and CASPT2 methods. The CASPT2//CASSCF dissociation potential energy curves (PECs) for the five lowest-lying states were calculated. By checking the relative energies, the fragmental geometries, and the charge and spin density populations of the asymptote products along the PECs, we conclude that the 12A1, 12B1, 12A2, 22B1, and 12B2 states of C6H5CN+ correlate with C6H+5 (X1A1) + CN (X2Σ+), C6H+5 (13B1) + CN (X2Σ+), C6H+5 (11A2) + CN (X2Σ+), C6H+5 (11B1) + CN (X2Σ+), and C6H+5 (X1A1) + CN (12Π), which are the first, second, third, fourth, and fifth dissociation limits, respectively.

Key words: C6H5CN+ ion, CASPT2, photodissociation

CLC Number: