DOI: 10.1063/1.473558. Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries

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

10.1063/1.473558

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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).

Bibliography

Mennucci, B., & Tomasi, J. (1997). Continuum solvation models: A new approach to the problem of soluteâs charge distribution and cavity boundaries. The Journal of Chemical Physics, 106(12), 5151â5158.

Authors 2

Benedetta Mennucci (first)
Jacopo Tomasi (additional)

References 27 Referenced 2,530

10.1021/cr00031a013 / Chem. Rev. (1994)
10.1002/jcc.540080605 / J. Comp. Chem. (1987)
10.1002/jcc.540151009 / J. Comp. Chem. (1994)
10.1002/(SICI)1097-461X(1996)60:6<1165::AID-QUA5>3.0.CO;2-Y / Int. J. Quantum Chem. (1996)
10.1021/j100070a014 / J. Phys. Chem. (1994)
10.1016/0009-2614(94)00909-0 / Chem. Phys. Lett. (1994)
10.1063/1.469120 / J. Chem. Phys. (1995)
10.1021/jp952095a / J. Phys. Chem. (1996)
10.1016/0301-0104(81)85090-2 / Chem. Phys. (1981)
10.1002/jcc.540161202 / J. Comp. Chem. (1995)
{'key': '2023071001340454300_r11'}
10.1021/ja00439a015 / J. Am. Chem. Soc. (1976)
{'key': '2023071001340454300_r13', 'first-page': '3276', 'volume': '104', 'year': '1994', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1994)
10.1063/1.472829 / J. Chem. Phys. (1996)
10.1016/0009-2614(96)00349-1 / Chem. Phys. Lett. (1996)
{'key': '2023071001340454300_r16'}
10.1002/jcc.540160604 / J. Comp. Chem. (1995)
{'key': '2023071001340454300_r18'}
10.1063/1.1674408 / J. Chem. Phys. (1970)
10.1063/1.1696113 / J. Chem. Phys. (1965)
10.1021/j100785a001 / J. Phys. Chem. (1964)
10.1063/1.471208 / J. Chem. Phys. (1996)
10.1002/(SICI)1096-987X(19960115)17:1<57::AID-JCC6>3.0.CO;2-# / J. Comp. Chem. (1996)
{'key': '2023071001340454300_r24'}
10.1063/1.451255 / J. Chem. Phys. (1986)
10.1002/jcc.540120409 / J. Comp. Chem. (1991)
10.1063/1.472771 / J. Chem. Phys. (1996)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:10 a.m.)
Deposited	2 years, 1 month ago (July 9, 2023, 9:41 p.m.)
Indexed	18 minutes ago (Aug. 30, 2025, 11:50 a.m.)
Issued	28 years, 5 months ago (March 22, 1997)
Published	28 years, 5 months ago (March 22, 1997)
Published Print	28 years, 5 months ago (March 22, 1997)

Funders 0

None

BibTeX

@article{Mennucci_1997, title={Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries}, volume={106}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.473558}, DOI={10.1063/1.473558}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mennucci, Benedetta and Tomasi, Jacopo}, year={1997}, month=mar, pages={5151–5158} }

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