Solute-solvent electrostatic interactions with non-homogeneous radial dielectric functions

Maurizio Cossi; Benedetta Mennucci; Jacopo Tomasi

doi:10.1016/0009-2614(94)00909-0

Solute-solvent electrostatic interactions with non-homogeneous radial dielectric functions

Maurizio Cossi, Benedetta Mennucci, Jacopo Tomasi

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

Distance-dependent permitivity functions, ε{lunate}(r), allow the description of ionic or dipolar solutes more accurately than the usual homogeneous Onsager model. We present an extension of the polarizable continuum method (PCM) which is able to calculate solute-solvent electrostatic interactions in the case of a non-homogeneous dielectric constant. Every functional form for ε{lunate}(r) can be implemented in this extended PCM version: some results using the Block-Walker permittivity function are reported.

Lingua originale	Inglese
pagine (da-a)	165-170
Numero di pagine	6
Rivista	Chemical Physics Letters
Volume	228
Numero di pubblicazione	1-3
DOI	https://doi.org/10.1016/0009-2614(94)00909-0
Stato di pubblicazione	Pubblicato - 30 set 1994
Pubblicato esternamente	Sì

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abstract = "Distance-dependent permitivity functions, ε{lunate}(r), allow the description of ionic or dipolar solutes more accurately than the usual homogeneous Onsager model. We present an extension of the polarizable continuum method (PCM) which is able to calculate solute-solvent electrostatic interactions in the case of a non-homogeneous dielectric constant. Every functional form for ε{lunate}(r) can be implemented in this extended PCM version: some results using the Block-Walker permittivity function are reported.",

author = "Maurizio Cossi and Benedetta Mennucci and Jacopo Tomasi",

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N2 - Distance-dependent permitivity functions, ε{lunate}(r), allow the description of ionic or dipolar solutes more accurately than the usual homogeneous Onsager model. We present an extension of the polarizable continuum method (PCM) which is able to calculate solute-solvent electrostatic interactions in the case of a non-homogeneous dielectric constant. Every functional form for ε{lunate}(r) can be implemented in this extended PCM version: some results using the Block-Walker permittivity function are reported.

AB - Distance-dependent permitivity functions, ε{lunate}(r), allow the description of ionic or dipolar solutes more accurately than the usual homogeneous Onsager model. We present an extension of the polarizable continuum method (PCM) which is able to calculate solute-solvent electrostatic interactions in the case of a non-homogeneous dielectric constant. Every functional form for ε{lunate}(r) can be implemented in this extended PCM version: some results using the Block-Walker permittivity function are reported.

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Solute-solvent electrostatic interactions with non-homogeneous radial dielectric functions

Abstract

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