Nonlinear optical response of molecules in a nonequilibrium solvation model

Kristian O. Sylvester-Hvid; Kurt V. Mikkelsen; Dan Jonsson; Patrick Norman; Hans Ågren

doi:10.1063/1.477175

Nonlinear optical response of molecules in a nonequilibrium solvation model

Kristian O. Sylvester-Hvid
, Kurt V. Mikkelsen
, Dan Jonsson
, Patrick Norman
, Hans Ågren

Aarhus University
University of Copenhagen
Linköping University

Research output: Contribution to journal › Article › peer-review

65 Scopus citations

Abstract

The response equations governing nonequilibrium solvation in the continuum approach are derived and implemented for second order in response theory. Applications to a simple benchmark system consisting of a solvated water molecule are presented. We consider the role of nonequilibrium solvent configurations on the first hyperpolarizability. Effects of solvation parameters, such as optical and static dielectric constants, and frequency dispersion are discussed.

Original language	English
Pages (from-to)	5576-5584
Number of pages	9
Journal	Journal of Chemical Physics
Volume	109
Issue number	13
DOIs	https://doi.org/10.1063/1.477175
State	Published - 1998
Externally published	Yes

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10.1063/1.477175

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@article{976ed204f3064a46ab4c75e4015761e8,

title = "Nonlinear optical response of molecules in a nonequilibrium solvation model",

abstract = "The response equations governing nonequilibrium solvation in the continuum approach are derived and implemented for second order in response theory. Applications to a simple benchmark system consisting of a solvated water molecule are presented. We consider the role of nonequilibrium solvent configurations on the first hyperpolarizability. Effects of solvation parameters, such as optical and static dielectric constants, and frequency dispersion are discussed.",

author = "Sylvester-Hvid, \{Kristian O.\} and Mikkelsen, \{Kurt V.\} and Dan Jonsson and Patrick Norman and Hans {\AA}gren",

year = "1998",

doi = "10.1063/1.477175",

language = "英语",

volume = "109",

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journal = "Journal of Chemical Physics",

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T1 - Nonlinear optical response of molecules in a nonequilibrium solvation model

AU - Sylvester-Hvid, Kristian O.

AU - Mikkelsen, Kurt V.

AU - Jonsson, Dan

AU - Norman, Patrick

AU - Ågren, Hans

PY - 1998

Y1 - 1998

N2 - The response equations governing nonequilibrium solvation in the continuum approach are derived and implemented for second order in response theory. Applications to a simple benchmark system consisting of a solvated water molecule are presented. We consider the role of nonequilibrium solvent configurations on the first hyperpolarizability. Effects of solvation parameters, such as optical and static dielectric constants, and frequency dispersion are discussed.

AB - The response equations governing nonequilibrium solvation in the continuum approach are derived and implemented for second order in response theory. Applications to a simple benchmark system consisting of a solvated water molecule are presented. We consider the role of nonequilibrium solvent configurations on the first hyperpolarizability. Effects of solvation parameters, such as optical and static dielectric constants, and frequency dispersion are discussed.

UR - https://www.scopus.com/pages/publications/0032184698

U2 - 10.1063/1.477175

DO - 10.1063/1.477175

M3 - 文章

AN - SCOPUS:0032184698

SN - 0021-9606

VL - 109

SP - 5576

EP - 5584

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 13

ER -

Nonlinear optical response of molecules in a nonequilibrium solvation model

Abstract

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