Quantum-chemical investigation of autolocalization of excited states in even-membered polyynes |
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| Authors: | A. V. Ulitskii A. I. Boldyrev |
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| Affiliation: | (1) N. N. Semenov Institute of Chemical Physics, Academy of Sciences of the USSR, Moscow |
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| Abstract: | Within the framework of the semiempirical MNDO method, a quantum-chemical study has been made of autolocalization of excited and charged states in even-membered polyynes. The data indicate that the energy of formation of the soliton is  1 eV, and its size is approximately 12 C atoms.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 1, pp. 97–100, January, 1991. |
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