том 106 издание 12 страницы 5151-5158

Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries

Тип публикацииJournal Article
Дата публикации1997-03-22
scimago Q1
wos Q2
БС2
SJR0.819
CiteScore5.3
Impact factor3.1
ISSN00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание

In continuum solvation models the definition of a cavity that embeds the solute molecule leads to problems related to the portion of solute’s electronic charge lying outside its boundaries (charge tails). The correction strategies developed so far can be shown to work insufficiently, since they only correct the global charge defect, but lead to considerable local errors. The present paper will be focused on the theoretical and technical aspects of this problem, and it will present in detail a new method which allows a very refined treatment of solute’s charge tails in the outer space; some numerical results of solutes in water will be shown and discussed. As further analyses, the introduction of Pauli repulsion term will be considered, and the implications all these effects have on molecular properties, such as (hyper)polarizabilities, numerically evaluated. The new approach has been implemented within the framework of the polarizable continuum model (PCM).

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ГОСТ |
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Mennucci B., Tomasi J. Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries // Journal of Chemical Physics. 1997. Vol. 106. No. 12. pp. 5151-5158.
ГОСТ со всеми авторами (до 50) Скопировать
Mennucci B., Tomasi J. Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries // Journal of Chemical Physics. 1997. Vol. 106. No. 12. pp. 5151-5158.
RIS |
Цитировать
TY - JOUR
DO - 10.1063/1.473558
UR - https://doi.org/10.1063/1.473558
TI - Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries
T2 - Journal of Chemical Physics
AU - Mennucci, Benedetta
AU - Tomasi, Jacopo
PY - 1997
DA - 1997/03/22
PB - AIP Publishing
SP - 5151-5158
IS - 12
VL - 106
SN - 0021-9606
SN - 1089-7690
ER -
BibTex |
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BibTex (до 50 авторов) Скопировать
@article{1997_Mennucci,
author = {Benedetta Mennucci and Jacopo Tomasi},
title = {Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries},
journal = {Journal of Chemical Physics},
year = {1997},
volume = {106},
publisher = {AIP Publishing},
month = {mar},
url = {https://doi.org/10.1063/1.473558},
number = {12},
pages = {5151--5158},
doi = {10.1063/1.473558}
}
MLA
Цитировать
Mennucci, Benedetta, and Jacopo Tomasi. “Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries.” Journal of Chemical Physics, vol. 106, no. 12, Mar. 1997, pp. 5151-5158. https://doi.org/10.1063/1.473558.