Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model
- 8 December 1997
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 107 (22) , 9535-9541
- https://doi.org/10.1063/1.475250
Abstract
The acetonitrile molecule is used as a critical test case for studying solvation effects on static and dynamic hyperpolarizabilities within the reaction field model. With due consideration of a parameter free cavity, local field factors, and inertial contributions, the hyperpolarizability of acetonitrile in solutions can be obtained, with about the same accuracy as in the gas phase.Keywords
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