DOI: 10.1063/1.453511. An a b i n i t i o study of hydrated chloride ion complexes: Evidence of polarization effects and nonadditivity

An a b i n i t i o study of hydrated chloride ion complexes: Evidence of polarization effects and nonadditivity

10.1063/1.453511

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An ab initio study of complexes involving a chloride ion with one through six water molecules is presented. Calculations are performed using an RHF/6-31+G(D) theoretical model and partially optimized geometries. Chloride–water interaction energies are computed with a correction for basis set superposition. Polarization of the chloride ion by increasing numbers of water molecules causes a decrease from linearity among the energies. For the six water case, deviation from two-body additivity is approximately 10% of the stabilization energy.

Bibliography

Foresman, J. B., & Brooks, C. L. (1987). An a bâi n i t i o study of hydrated chloride ion complexes: Evidence of polarization effects and nonadditivity. The Journal of Chemical Physics, 87(10), 5892â5894.

Authors 2

James B. Foresman (first)
Charles L. Brooks (additional)

References 9 Referenced 34

10.1016/0378-4363(83)90401-1 / Physica B (1983)
10.1021/ja00316a012 / J. Am. Chem. Soc. (1984)
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10.1080/00268977000101561 / Mol. Phys. (1970)
10.1063/1.450725 / J. Chem. Phys. (1986)
10.1063/1.452428 / J. Chem. Phys. (1987)
{'key': '2024021005242156700_r7'}
10.1063/1.449894 / J. Chem. Phys. (1986)
10.1063/1.452636 / J. Chem. Phys. (1987)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:55 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:01 p.m.)
Issued	37 years, 9 months ago (Nov. 15, 1987)
Published	37 years, 9 months ago (Nov. 15, 1987)
Published Print	37 years, 9 months ago (Nov. 15, 1987)

Funders 0

None

BibTeX

@article{Foresman_1987, title={An a b i n i t i o study of hydrated chloride ion complexes: Evidence of polarization effects and nonadditivity}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453511}, DOI={10.1063/1.453511}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Foresman, James B. and Brooks, Charles L.}, year={1987}, month=nov, pages={5892–5894} }

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