Abstract
We propose a method for calculating adiabatic potentials of linear or quasi-linear threesite systems of mixed valence. The method is based on transformation of the potential energy matrix to two effective interacting modes. The adiabatic potential is calculated and its extrema are found. The electronic wave functions at the minima of the adiabatic potential correspond to complex charge distributions in a cluster. The barrier to transition of the “extra” electron between the terminal atoms is lower than for the transition from the terminal atom to the central atom.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 25, No. 2, pp. 129–134, March–April, 1989.
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Borshch, S.A., Kotov, I.N. Adiabatic potentials of linear three-site mixed-valence systems. Theor Exp Chem 25, 115–119 (1989). https://doi.org/10.1007/BF01134998
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DOI: https://doi.org/10.1007/BF01134998