Abstract
A calculation by Pople's method with configuration interaction is presented for the weakπ complex of benzene with tetracyanoethylene incorporating doubly excited configurations; the bond strength is found as 1.8 kcal/mole, as well as the contributions from the charge-transfer and dispersion forces. The energies of the first four transitions are calculated, the lowest of which are of charge-transfer type.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, Vol. 16, No. 7, pp. 115–118, July, 1973.
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Cherkasov, V.S., Terpugova, A.F. Incorporation of doubly excited configurations in calculating the benzene-cyanoethylene complex. Soviet Physics Journal 16, 986–988 (1973). https://doi.org/10.1007/BF00891517
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DOI: https://doi.org/10.1007/BF00891517