Abstract
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 thel 2Δ state lies higher than the ground X4Φ state by no more than 4000 cm−1.
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Additional information
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.
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Aver'yanov, A.S., Khait, Y.G. Nonempirical studies of the lowest electronic states of the TiF molecule using the self-consistent field method in the full active space. Theor Exp Chem 27, 396–399 (1991). https://doi.org/10.1007/BF01372514
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DOI: https://doi.org/10.1007/BF01372514