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Theoretical calculation of vibrational polarizabilities. An application to the study of conformational and solvent effects

✍ Scribed by D. Rinaldi; M.F. Ruiz-Lopez; M.T.C.Martins Costa; J.L. Rivail

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
432 KB
Volume
128
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 matnx 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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