Unique determination of the cavity radius in Onsager reaction field theory

Yi Luo; Hans Ågren; Kurt V. Mikkelsen

doi:10.1016/S0009-2614(97)00731-8

Unique determination of the cavity radius in Onsager reaction field theory

Yi Luo^*
, Hans Ågren
, Kurt V. Mikkelsen

^*Corresponding author for this work

Linköping University
University of Copenhagen

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

38 Scopus citations

Abstract

A method based on the combined use of classical Maxwell field theory and modern quantum chemistry reaction field theory is outlined for determining the spherical cavity radius of pure liquids in the Onsager reaction field model. For each electronic structure model the method provides a unique value for the radius of the spherical cavity.

Original language	English
Pages (from-to)	145-150
Number of pages	6
Journal	Chemical Physics Letters
Volume	275
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(97)00731-8
State	Published - 29 Aug 1997
Externally published	Yes

Access to Document

10.1016/S0009-2614(97)00731-8

Cite this

@article{6c4e34e5c3aa4285918838365aa1d4cc,

title = "Unique determination of the cavity radius in Onsager reaction field theory",

abstract = "A method based on the combined use of classical Maxwell field theory and modern quantum chemistry reaction field theory is outlined for determining the spherical cavity radius of pure liquids in the Onsager reaction field model. For each electronic structure model the method provides a unique value for the radius of the spherical cavity.",

author = "Yi Luo and Hans {\AA}gren and Mikkelsen, \{Kurt V.\}",

year = "1997",

month = aug,

day = "29",

doi = "10.1016/S0009-2614(97)00731-8",

language = "英语",

volume = "275",

pages = "145--150",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3-4",

}

TY - JOUR

T1 - Unique determination of the cavity radius in Onsager reaction field theory

AU - Luo, Yi

AU - Ågren, Hans

AU - Mikkelsen, Kurt V.

PY - 1997/8/29

Y1 - 1997/8/29

N2 - A method based on the combined use of classical Maxwell field theory and modern quantum chemistry reaction field theory is outlined for determining the spherical cavity radius of pure liquids in the Onsager reaction field model. For each electronic structure model the method provides a unique value for the radius of the spherical cavity.

AB - A method based on the combined use of classical Maxwell field theory and modern quantum chemistry reaction field theory is outlined for determining the spherical cavity radius of pure liquids in the Onsager reaction field model. For each electronic structure model the method provides a unique value for the radius of the spherical cavity.

UR - https://www.scopus.com/pages/publications/0031590089

U2 - 10.1016/S0009-2614(97)00731-8

DO - 10.1016/S0009-2614(97)00731-8

M3 - 文章

AN - SCOPUS:0031590089

SN - 0009-2614

VL - 275

SP - 145

EP - 150

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Unique determination of the cavity radius in Onsager reaction field theory

Abstract

Access to Document

Other files and links

Fingerprint

Cite this