Ab initio investigation of the Renner-Teller effect in the X ²Π<inf>u</inf> electronic state of C<inf>2</inf>H<inf>2</inf>⁺

Abstract

Results of an ab initio investigation of the vibronic structure of the X 2Πu electronic state of C2H2+ are presented. Calculations are performed using a variational approach for handling the Renner-Teller effect in tetra-atomic molecules [Perić et al., Mol. Phys. 55, 1129 (1985)]. In these computations both the ab initio potential surfaces and those derived on the basis of experimental findings are employed. The results of the calculations strongly support the recent analysis of the C2H2+ spectrum [Pratt et al., J. Chem. Phys. 99, 6233 (1933)] and predict a number of yet unobserved features in the energy range between 0 and 3000 cm-1. © 1995 American Institute of Physics.