Theoretical calculation of vibrational polarizabilities. An application to the study of conformational and solvent effects |
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| Affiliation: | 1. Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan;2. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30, Goryoohara, Kyoto 615-8245, Japan;3. Research Center for Gold Chemistry, Division of Applied Chemistry, Graduate School of Urban Environmental Sciences, Tokyo Metropolitan University, 1-1 Minami-osawa, Hachioji, Tokyo 192-0397, Japan;4. Gold Catalysis Research Center, Dalian Institute of Chemical Physics, 457 Zhongshan Road, Dalian 116023, PR China |
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| Abstract: | The vibrational polarizability tensor is linked to the force constant and dipole moment derivative matrices. The analytical computation of these quantities is possible, in particular by using semi-empirical quantum-chemical methods. The electrostatic influence of liquid surroundings can be analyzed with the help of a cavity model. Applied to a series of molecules, this method of calculation emphasizes the role of non-diagonal elements of the force constant matrix and the variation of the mean vibrational polarizability under the influence of a solvent, especially in the case of non-rigid molecules and hydrogen-bonded complexes. |
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