Nonempirical studies of the lowest electronic states of the TiF molecule using the self-consistent field method in the full active space

Using the self-consistent field method in the full active space (SCF FAS) and the Gaussian basis we calculate 11 lowest electronic states of the TiF molecule, which has been little studied experimentally. We show that thel² state lies higher than the ground X⁴ state by no more than 4000 cm^–1.Scientific-Production Association, Institute of Applied Chemistry Leningrad. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 27, No. 4, pp. 455–458, July–August, 1991. Original article submitted October 12, 1990.