Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model

Patrick Norman; Yi Luo; Hans Ågren

doi:10.1063/1.475250

Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model

Patrick Norman^*
, Yi Luo
, Hans Ågren

^*Corresponding author for this work

Linköping University
University of Copenhagen

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

27 Scopus citations

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.

Original language	English
Pages (from-to)	9535-9541
Number of pages	7
Journal	Journal of Chemical Physics
Volume	107
Issue number	22
DOIs	https://doi.org/10.1063/1.475250
State	Published - 8 Dec 1997
Externally published	Yes

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title = "Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model",

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.",

author = "Patrick Norman and Yi Luo and Hans {\AA}gren",

year = "1997",

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doi = "10.1063/1.475250",

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T2 - A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model

AU - Norman, Patrick

AU - Luo, Yi

AU - Ågren, Hans

PY - 1997/12/8

Y1 - 1997/12/8

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0001555175

U2 - 10.1063/1.475250

DO - 10.1063/1.475250

M3 - 文章

AN - SCOPUS:0001555175

SN - 0021-9606

VL - 107

SP - 9535

EP - 9541

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 22

ER -

Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model

Abstract

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