Ab initio study of the vibronic and spin–orbit coupling in the X 2Πu state of C2H+2

Peric, Miljenko; Thümmel, Helmar; Marian, Christel M.; Peyerimhoff, Sigrid D.
May 1995
Journal of Chemical Physics;5/8/1995, Vol. 102 Issue 18, p7142
Academic Journal
A variational approach for treating the Renner–Teller effect in tetra-atomic molecules [Peric et al., Mol. Phys. 55, 1159 (1985)] is extended to account for the effect of spin–orbit coupling. The approach is applied to compute the spin–orbit splittings of the vibronic levels in the X 2Πu state of C2H+2. The bending potential curves employed in a previous study [Peric and Peyerimhoff, J. Chem. Phys. (in press)] are improved by carrying out ab initio calculations at a higher level of sophistication. The results of the computations enable a reliable interpretation of recent experimental findings [Pratt et al., J. Chem. Phys., 99, 66 (1993)]. © 1995 American Institute of Physics.


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