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- W2104637248 abstract "We investigate computationally the vibronic coupling constant in a large group of simple uncharged ABA• systems (A, B = H, Li, Na, K, Rb, Cs, F, Cl, Br, I), which may be formally mixed-valence or intermediate-valence ones. These open-shell species belong to three chemically quite distinct groups: intermetallic, interhalogen, and salt-like triatomics. Constraining these systems to a linear symmetric geometry, we optimize the A−B bond length at a certain level of theory and determine the electronic and vibrational structure of such species. At this common geometry we calculate a vibronic stability parameter for the antisymmetric mode (G), defined as the ratio of force constants for the antisymmetric to the symmetric stretching mode. G is a sensitive indicator of the magnitude of vibronic coupling. Values of G smaller than 1 (asymmetric mode softening) indicate large values of the off-diagonal vibronic coupling constant. Negative G indicate very large values of that constant, leading to vibronic instability. The smallest values of G are obtained for interhalogen species (most of them are vibronically unstable). Salt-like ABA and BAB molecules, as well as intermetallic species are vibronically stable. Two further interesting correlations evolve: the calculated force constants for the symmetric stretching mode correlate well with f, a parameter defined as the sum of the electronegativities of the A and B elements divided by the AB bond length. Large values of f also indicate strong vibronic coupling." @default.
- W2104637248 created "2016-06-24" @default.
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- W2104637248 date "2000-10-10" @default.
- W2104637248 modified "2023-10-18" @default.
- W2104637248 title "Chemistry of Vibronic Coupling. 3. How One Might Maximize Off-Diagonal Dynamic Vibronic Coupling Constants for Intervalence Charge-Transfer (IVCT) States in an ABA<sup>•</sup> System (A, B = Alkali Metal, H, Halogen)?" @default.
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- W2104637248 doi "https://doi.org/10.1021/jp0017745" @default.
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