Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

I. V. Leontyev; M. V. Vener; I. V. Rostov; M. V. Basilevsky; M. D. Newton

doi:10.1063/1.1605944

Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

I. V. Leontyev^*, M. V. Vener, I. V. Rostov, M. V. Basilevsky, M. D. Newton

^*Corresponding author for this work

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

63 Citations (Scopus)

Abstract

The methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.

Original language	English
Pages (from-to)	8024-8037
Number of pages	14
Journal	Journal of Chemical Physics
Volume	119
Issue number	15
DOIs	https://doi.org/10.1063/1.1605944
Publication status	Published - 15 Oct 2003

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title = "Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects",

abstract = "The methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.",

author = "Leontyev, {I. V.} and Vener, {M. V.} and Rostov, {I. V.} and Basilevsky, {M. V.} and Newton, {M. D.}",

year = "2003",

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AU - Leontyev, I. V.

AU - Vener, M. V.

AU - Rostov, I. V.

AU - Basilevsky, M. V.

AU - Newton, M. D.

PY - 2003/10/15

Y1 - 2003/10/15

N2 - The methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.

AB - The methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.

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DO - 10.1063/1.1605944

M3 - Article

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EP - 8037

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

ER -

Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

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