Theoretical study of the static Jahn-Teller effect—I. Two-mode vibronic coupling in octahedral halocomplexes with doubly degenerate electronic states |
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| Authors: | Peter Pelikán Martin Breza Roman Boča |
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| Affiliation: | Departments of Physical and Inorganic Chemistry, Slovak Technical University, CS-812 37 Bratislava, Czechoslovakia |
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| Abstract: | A two-mode Eg-(a1g+eg) vibronic coupling is analyzed for octahedral systems. Analytic formula for the adiabatic potential surface (APS) is obtained considering quadratic vibronic terms and anharmonicities of normal vibrations as well. Potential constants, viz. five elastic force constants and three vibronic constants, are evaluated from the numerical map of the APS applying the non-linear regression analysis. Numerical values are obtained for hexahalocomplexes on the CNDO/INDO level of total energy calculations. |
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| Keywords: | Author to whom correspondence should be addressed. |
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