Chemical Physics Letters, Vol.335, No.1-2, 97-104, 2001
A theoretical study of the Renner-Teller effect in the (X)over-tilde(2)Pi(g) state of C-3(-)
Three-dimensional potential energy functions for the A" and A' components of the (X) over tilde (2)Pi (g) state of C-3(-) have been generated ab initio using the internally contracted multi-reference configuration interaction method. The spin-orbit constant in this state has been calculated from a complete-active-space-self-consistent-field wavefunction. These data were used to solve the linear/linear Renner-Teller problem variationally for J = 1/2, 3/2 and 5/2. Rovibronic levels for K = 0, 1 and 2 were determined for energies up to about 3800 cm(-1). The very large splitting between A" and A' was found to give rise to a strong mixing for the rovibronic Pi and Delta bending states. The results are compared with those obtained experimentally and for similar molecular systems.