DOI: 10.1063/1.478038. Practical formulation of accurate many-body potentials through the perturbative extension of diatomics-in-ionic-systems: Applied to HF clusters

Practical formulation of accurate many-body potentials through the perturbative extension of diatomics-in-ionic-systems: Applied to HF clusters

10.1063/1.478038

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A perturbative extension of the diatomics-in-ionic-systems (DIIS) is formulated as a practical method for describing global many-body potential energy surfaces with accuracy and economy. The method is applied to HF clusters, generalizing the prior accurate DIIS treatment of the dimer [Grigorenko, Nemukhin, and Apkarian, J. Chem. Phys. 108, 4413 (1998)] to arbitrary numbers of HF molecules. The calculated geometries, energetics, and harmonic frequencies of (HF)n, n=2–6 clusters agree in detail with the available data on this well-studied system. The formulation is based on treating intermolecular interactions within perturbation theory. It is shown that second-order perturbation, which includes bimolecular excitations, is necessary and sufficient in describing the many-body potential energy surfaces with spectroscopic accuracy. The approach allows the analysis of H-bonding and its nonadditive induction and dispersion forces in terms of mixings and exchange between ground- and excited states of dimers including intra- and intermolecular charge-transfer states as well as molecular triplet states. The speed of evaluation of the potential scales is the cube of the number of molecules, providing a practical method for dynamical simulations of extended hydrogen-bonded networks.

Bibliography

Ovchinnikov, M., & Apkarian, V. A. (1999). Practical formulation of accurate many-body potentials through the perturbative extension of diatomics-in-ionic-systems: Applied to HF clusters. The Journal of Chemical Physics, 110(20), 9842â9852.

Authors 2

M. Ovchinnikov (first)
V. A. Apkarian (additional)

References 12 Referenced 22

{'key': '2024020519114497300_r1'}
10.1063/1.475881 / J. Chem. Phys. (1998)
10.1021/ja00905a002 / J. Am. Chem. Soc. (1963)
{'key': '2024020519114497300_r4'}
{'key': '2024020519114497300_r5'}
10.1063/1.453298 / J. Chem. Phys. (1987)
{'key': '2024020519114497300_r7'}
{'key': '2024020519114497300_r8'}
10.1063/1.447641 / J. Chem. Phys. (1984)
10.1063/1.473861 / J. Chem. Phys. (1997)
10.1063/1.1749952 / J. Chem. Phys. (1937)
10.1063/1.462082 / J. Chem. Phys. (1992)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:16 p.m.)
Indexed	1 month, 4 weeks ago (July 2, 2025, 1:29 p.m.)
Issued	26 years, 3 months ago (May 22, 1999)
Published	26 years, 3 months ago (May 22, 1999)
Published Print	26 years, 3 months ago (May 22, 1999)

Funders 0

None

BibTeX

@article{Ovchinnikov_1999, title={Practical formulation of accurate many-body potentials through the perturbative extension of diatomics-in-ionic-systems: Applied to HF clusters}, volume={110}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.478038}, DOI={10.1063/1.478038}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ovchinnikov, M. and Apkarian, V. A.}, year={1999}, month=may, pages={9842–9852} }

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