DOI: 10.1063/1.461528. Many-body symmetry-adapted perturbation theory of intermolecular interactions. H2O and HF dimers

Many-body symmetry-adapted perturbation theory of intermolecular interactions. H2O and HF dimers

10.1063/1.461528

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A many-body version of the symmetry-adapted perturbation theory is developed for a direct calculation of intermolecular potentials as a sum of the electrostatic, exchange, induction, and dispersion contributions. Since no multipole expansion is used, the obtained interaction energy components are properly dampened at short distance by the charge-overlap (penetration) effects. The influence of the intramonomer correlation is accounted for by the perturbation expansion in terms of the Mo/ller–Plesset type fluctuation potentials WA and WB for the individual molecules. For the electrostatic and for the dispersion energy, the terms of the zeroth, first, and second order in WA+WB are considered. In this way, the leading three-particle correlation contribution to the dispersion energy is taken into account. As a test of our method, we have performed calculations of the interaction energy for the water and hydrogen fluoride dimers. Both the geometry and the basis set dependence of the interaction energy components have been investigated. For a comparison, we have also computed the supermolecular interaction energies through the full fourth order of the many-body perturbation theory. On the basis of our results, we predict the association energy for (H2O)2 equal to −4.7±0.2 kcal/mol in relatively poor agreement with the experimental value of −5.4±0.7 kcal/mol, but still within the experimental error bars. For (HF)2, the predicted association energy is −4.2±0.2 kcal/mol, while the experimental value (corrected by a theoretical zero-point energy) is −4.9±0.1 kcal/mol.

Bibliography

Rybak, S., Jeziorski, B., & Szalewicz, K. (1991). Many-body symmetry-adapted perturbation theory of intermolecular interactions. H2O and HF dimers. The Journal of Chemical Physics, 95(9), 6576â6601.

Authors 3

Stanisl/aw Rybak (first)
Bogumil/ Jeziorski (additional)
Krzysztof Szalewicz (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:27 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:33 a.m.)
Indexed	4 days, 2 hours ago (Aug. 28, 2025, 8:05 a.m.)
Issued	33 years, 10 months ago (Nov. 1, 1991)
Published	33 years, 10 months ago (Nov. 1, 1991)
Published Print	33 years, 10 months ago (Nov. 1, 1991)

Funders 0

None

BibTeX

@article{Rybak_1991, title={Many-body symmetry-adapted perturbation theory of intermolecular interactions. H2O and HF dimers}, volume={95}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.461528}, DOI={10.1063/1.461528}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rybak, Stanisl/aw and Jeziorski, Bogumil/ and Szalewicz, Krzysztof}, year={1991}, month=nov, pages={6576–6601} }

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  "abstract": "<jats:p>A many-body version of the symmetry-adapted perturbation theory is developed for a direct calculation of intermolecular potentials as a sum of the electrostatic, exchange, induction, and dispersion contributions. Since no multipole expansion is used, the obtained interaction energy components are properly dampened at short distance by the charge-overlap (penetration) effects. The influence of the intramonomer correlation is accounted for by the perturbation expansion in terms of the Mo/ller\u2013Plesset type fluctuation potentials WA and WB for the individual molecules. For the electrostatic and for the dispersion energy, the terms of the zeroth, first, and second order in WA+WB are considered. In this way, the leading three-particle correlation contribution to the dispersion energy is taken into account. As a test of our method, we have performed calculations of the interaction energy for the water and hydrogen fluoride dimers. Both the geometry and the basis set dependence of the interaction energy components have been investigated. For a comparison, we have also computed the supermolecular interaction energies through the full fourth order of the many-body perturbation theory. On the basis of our results, we predict the association energy for (H2O)2 equal to \u22124.7\u00b10.2 kcal/mol in relatively poor agreement with the experimental value of \u22125.4\u00b10.7 kcal/mol, but still within the experimental error bars. For (HF)2, the predicted association energy is \u22124.2\u00b10.2 kcal/mol, while the experimental value (corrected by a theoretical zero-point energy) is \u22124.9\u00b10.1 kcal/mol.</jats:p>",
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