Chemical Physics Letters, Vol.380, No.5-6, 624-631, 2003
Structural and spectroscopic effects of vibronic coupling in the C2F radical
The lowest three (1(2)A', 2(2)A', 1(2)A") potential energy surfaces of the C2F radical have been studied at the ab initio level, using Multi Reference Configuration Interaction techniques. For linear geometries, the three surfaces correlate with a (2)Pi and a (2)Sigma(+) state, which are very close in energy. Only the X(2)A' ground state was found to be bent, with R-CC = 1.271 Angstrom; R-CF = 1.276 Angstrom; angleCCF = 165degrees, and a barrier to linearity of 275 cm(-1). The spin-rovibronic energy levels up to J = 7/2 have been calculated using a recently developed method [Carter et al., Mol. Phys. 98 (2000) 1967]. Almost all of the resulting levels arise from a strong mixture of two out of three electronic states and their assignment is intrinsically ambiguous. A partial characterization, based on the shape of the vibronic wavefunctions, has been made. (C) 2003 Elsevier B.V. All rights reserved.