A study of spin-orbit vibronic-coupling effects in the A(3)Pi state of CCX (X = O, S, Se) and CNY (Y = N, P, As)

作者：Mishra Sabyashachi^*; Domcke Wolfgang; Poluyanov Leonid V

来源：Chemical Physics Letters, 2007, 446(4-6): 256-261.

DOI：10.1016/j.cplett.2007.08.065

The vibronic structure of the A(3)Pi excited electronic state of CCX (X = O, S, Se) and CNY (Y = N, P, As) has been calculated by considering Renner-Teller coupling together with spin-orbit coupling. The vibronic and spin-orbit coupling parameters have been determined by accurate ab initio electronic-structure calculations. The effect of the linear (in the bending mode) spin-orbit coupling mechanism [S. Mishra et al., J. Chem. Phys. 126 (2007) 134312] on the vibronic structure of the (3)Pi electronic state has been discussed. The vibronic structures of the A(3)Pi electronic state of CCSe and CNAs are found to exhibit pronounced perturbations due to the linear spin-orbit coupling term.

• 出版日期2007-10-4