DOI: 10.1063/1.2832746. Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

10.1063/1.2832746

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A six-dimensional interaction potential for the water dimer has been fitted to ab initio interaction energies computed at 2510 dimer configurations. These energies were obtained by combining the supermolecular second-order energies extrapolated to the complete basis set limit from up to quadruple-zeta quality basis sets with the contribution from the coupled-cluster method including single, double, and noniterative triple excitations computed in a triple-zeta quality basis set. All basis sets were augmented by diffuse functions and supplemented by midbond functions. The energies have been fitted using an analytic form with the induction component represented by a polarizable term, making the potential directly transferable to clusters and the bulk phase. Geometries and energies of stationary points on the potential surface agree well with the results of high-level ab initio geometry optimizations.

Bibliography

Bukowski, R., Szalewicz, K., Groenenboom, G. C., & van der Avoird, A. (2008). Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface. The Journal of Chemical Physics, 128(9).

Authors 4

Robert Bukowski (first)
Krzysztof Szalewicz (additional)
Gerrit C. Groenenboom (additional)
Ad van der Avoird (additional)

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Dates

Type	When
Created	17 years, 5 months ago (March 7, 2008, 6:43 p.m.)
Deposited	1 year, 6 months ago (Feb. 23, 2024, 7:18 a.m.)
Indexed	4 weeks, 1 day ago (July 30, 2025, 6:49 a.m.)
Issued	17 years, 5 months ago (March 7, 2008)
Published	17 years, 5 months ago (March 7, 2008)
Published Online	17 years, 5 months ago (March 7, 2008)
Published Print	17 years, 5 months ago (March 7, 2008)

Funders 0

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BibTeX

@article{Bukowski_2008, title={Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface}, volume={128}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2832746}, DOI={10.1063/1.2832746}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bukowski, Robert and Szalewicz, Krzysztof and Groenenboom, Gerrit C. and van der Avoird, Ad}, year={2008}, month=mar }

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