Universal reaction field model based on ab initio Hartree-Fock theory

Jiabo Li; Gregory D. Hawkins; Christopher J. Cramer; Donald G. Truhlar

doi:10.1016/S0009-2614(98)00194-8

Universal reaction field model based on ab initio Hartree-Fock theory

Jiabo Li, Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar

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

107 Scopus citations

Abstract

We present a model for free energies of solvation based on Hartree-Fock self-consistent-reaction-field (SCRF) calculations for electrostatics combined with atomic surface tensions (AST) for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with solute-solvent interactions modeled using class IV charges. The AST part is parameterized for both water and general organic solvents. Mean unsigned errors are 3.9 kcal/mol for 49 ions in water and 0.46 kcal/mol for 275 neutrals in 91 solvents.

Original language	English (US)
Pages (from-to)	293-298
Number of pages	6
Journal	Chemical Physics Letters
Volume	288
Issue number	2-4
DOIs	https://doi.org/10.1016/S0009-2614(98)00194-8
State	Published - May 22 1998

Bibliographical note

Funding Information:
The authors are grateful to Tianhai Zhu for helpful discussions. This work was supported in part by the National Science Foundation.

Publisher link

10.1016/S0009-2614(98)00194-8

Find It

Find It at U of M Libraries

Cite this

@article{95872f18cf694017a67461f4a49a12b4,

title = "Universal reaction field model based on ab initio Hartree-Fock theory",

abstract = "We present a model for free energies of solvation based on Hartree-Fock self-consistent-reaction-field (SCRF) calculations for electrostatics combined with atomic surface tensions (AST) for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with solute-solvent interactions modeled using class IV charges. The AST part is parameterized for both water and general organic solvents. Mean unsigned errors are 3.9 kcal/mol for 49 ions in water and 0.46 kcal/mol for 275 neutrals in 91 solvents.",

author = "Jiabo Li and Hawkins, {Gregory D.} and Cramer, {Christopher J.} and Truhlar, {Donald G.}",

note = "Funding Information: The authors are grateful to Tianhai Zhu for helpful discussions. This work was supported in part by the National Science Foundation.",

year = "1998",

month = may,

day = "22",

doi = "10.1016/S0009-2614(98)00194-8",

language = "English (US)",

volume = "288",

pages = "293--298",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "2-4",

}

TY - JOUR

T1 - Universal reaction field model based on ab initio Hartree-Fock theory

AU - Li, Jiabo

AU - Hawkins, Gregory D.

AU - Cramer, Christopher J.

AU - Truhlar, Donald G.

N1 - Funding Information: The authors are grateful to Tianhai Zhu for helpful discussions. This work was supported in part by the National Science Foundation.

PY - 1998/5/22

Y1 - 1998/5/22

N2 - We present a model for free energies of solvation based on Hartree-Fock self-consistent-reaction-field (SCRF) calculations for electrostatics combined with atomic surface tensions (AST) for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with solute-solvent interactions modeled using class IV charges. The AST part is parameterized for both water and general organic solvents. Mean unsigned errors are 3.9 kcal/mol for 49 ions in water and 0.46 kcal/mol for 275 neutrals in 91 solvents.

AB - We present a model for free energies of solvation based on Hartree-Fock self-consistent-reaction-field (SCRF) calculations for electrostatics combined with atomic surface tensions (AST) for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with solute-solvent interactions modeled using class IV charges. The AST part is parameterized for both water and general organic solvents. Mean unsigned errors are 3.9 kcal/mol for 49 ions in water and 0.46 kcal/mol for 275 neutrals in 91 solvents.

UR - http://www.scopus.com/inward/record.url?scp=0032557286&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032557286&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(98)00194-8

DO - 10.1016/S0009-2614(98)00194-8

M3 - Article

AN - SCOPUS:0032557286

SN - 0009-2614

VL - 288

SP - 293

EP - 298

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2-4

ER -

Universal reaction field model based on ab initio Hartree-Fock theory

Abstract

Bibliographical note

Publisher link

Find It

Other files and links

Fingerprint

Cite this