DOI: 10.1063/1.1542871. <i>Ab initio</i> three-body interactions for water. I. Potential and structure of water trimer

Ab initio three-body interactions for water. I. Potential and structure of water trimer

10.1063/1.1542871

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A new ab initio three-body potential for water has been generated from the Hartree–Fock method and symmetry-adapted perturbation theory calculations performed at 7533 trimer geometries. The calculated nonadditive energies were then fitted to a physically motivated analytic formula containing representations of short-range exchange contributions and damped induction terms. To our knowledge, this is the first time the short-range nonadditive interactions have been explicitly included in a potential for water. The fitted nonadditive potential was then applied, together with an accurate ab initio pair potential, SAPT-5s, to evaluate the effects of nonadditivity on the structure and energetics of water trimer.

Bibliography

Mas, E. M., Bukowski, R., & Szalewicz, K. (2003). Ab initio three-body interactions for water. I. Potential and structure of water trimer. The Journal of Chemical Physics, 118(10), 4386â4403.

Authors 3

Eric M. Mas (first)
Robert Bukowski (additional)
Krzysztof Szalewicz (additional)

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 25, 2003, 1:42 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 7:09 a.m.)
Indexed	1 year, 2 months ago (June 13, 2024, 1:17 a.m.)
Issued	22 years, 5 months ago (March 8, 2003)
Published	22 years, 5 months ago (March 8, 2003)
Published Print	22 years, 5 months ago (March 8, 2003)

Funders 0

None

BibTeX

@article{Mas_2003, title={Ab initio three-body interactions for water. I. Potential and structure of water trimer}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1542871}, DOI={10.1063/1.1542871}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mas, Eric M. and Bukowski, Robert and Szalewicz, Krzysztof}, year={2003}, month=mar, pages={4386–4403} }

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