A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution

Lasse Jensen; Piet Th Van Duijnen; Jaap G. Snijders

doi:10.1063/1.1627760

A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution

Lasse Jensen, Piet Th Van Duijnen, Jaap G. Snijders

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Abstract

A discrete solvent reaction field (DRF) model for the calculation of frequency-dependent hyperpolarizabilities of molecules in solution is presented. The DRF model combines a density functional theory (DFT) description of the solute with a polarizable classical description of the discrete solvent molecules. The method has been tested for a water molecule embedded in a cluster of 127 classical water molecules.

Original language	English (US)
Pages (from-to)	12998-13006
Number of pages	9
Journal	Journal of Chemical Physics
Volume	119
Issue number	24
DOIs	https://doi.org/10.1063/1.1627760
State	Published - Dec 22 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1627760

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abstract = "A discrete solvent reaction field (DRF) model for the calculation of frequency-dependent hyperpolarizabilities of molecules in solution is presented. The DRF model combines a density functional theory (DFT) description of the solute with a polarizable classical description of the discrete solvent molecules. The method has been tested for a water molecule embedded in a cluster of 127 classical water molecules.",

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AB - A discrete solvent reaction field (DRF) model for the calculation of frequency-dependent hyperpolarizabilities of molecules in solution is presented. The DRF model combines a density functional theory (DFT) description of the solute with a polarizable classical description of the discrete solvent molecules. The method has been tested for a water molecule embedded in a cluster of 127 classical water molecules.

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A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution

Abstract

All Science Journal Classification (ASJC) codes

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