Modeling of dynamic molecular solvent properties using local and cavity field approaches

Peter Macak; Patrick Norman; Yi Luo; Hans Ågren

doi:10.1063/1.480750

Modeling of dynamic molecular solvent properties using local and cavity field approaches

Peter Macak^*
, Patrick Norman
, Yi Luo
, Hans Ågren

^*Corresponding author for this work

Linköping University
Stockholm University
KTH Royal Institute of Technology

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

46 Scopus citations

Abstract

Current models of solvent properties using cavity reaction field methods are analyzed and categorized in two groups according to the use of local fields or cavity fields as the perturbing fields. Analytical connections between the two approaches are derived.

Original language	English
Pages (from-to)	1868-1875
Number of pages	8
Journal	Journal of Chemical Physics
Volume	112
Issue number	4
DOIs	https://doi.org/10.1063/1.480750
State	Published - 22 Jan 2000
Externally published	Yes

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title = "Modeling of dynamic molecular solvent properties using local and cavity field approaches",

abstract = "Current models of solvent properties using cavity reaction field methods are analyzed and categorized in two groups according to the use of local fields or cavity fields as the perturbing fields. Analytical connections between the two approaches are derived.",

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

year = "2000",

month = jan,

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doi = "10.1063/1.480750",

language = "英语",

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T1 - Modeling of dynamic molecular solvent properties using local and cavity field approaches

AU - Macak, Peter

AU - Norman, Patrick

AU - Luo, Yi

AU - Ågren, Hans

PY - 2000/1/22

Y1 - 2000/1/22

N2 - Current models of solvent properties using cavity reaction field methods are analyzed and categorized in two groups according to the use of local fields or cavity fields as the perturbing fields. Analytical connections between the two approaches are derived.

AB - Current models of solvent properties using cavity reaction field methods are analyzed and categorized in two groups according to the use of local fields or cavity fields as the perturbing fields. Analytical connections between the two approaches are derived.

UR - https://www.scopus.com/pages/publications/0001387896

U2 - 10.1063/1.480750

DO - 10.1063/1.480750

M3 - 文章

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SN - 0021-9606

VL - 112

SP - 1868

EP - 1875

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 4

ER -

Modeling of dynamic molecular solvent properties using local and cavity field approaches

Abstract

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