DOI: 10.1063/1.463290. van der Waals functional forms for molecular simulations

van der Waals functional forms for molecular simulations

10.1063/1.463290

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We derive the general functional form for the van der Waals interaction of two 1s orbitals without resorting to approximating the interaction Hamiltonian by a power series expansion. We find the functional form to be the difference between two Extended Rydberg functions. The Morse function offers a good approximation for it. Reference potentials for several small systems are fit with the Morse, exponential-6, and Lennard-Jones functional forms. The Morse functional form describes nonbonded interactions quite well, while the more conventional functional forms possess the wrong shape.

Bibliography

Hart, J. R., & RappÃ©, A. K. (1992). van der Waals functional forms for molecular simulations. The Journal of Chemical Physics, 97(2), 1109â1115.

Authors 2

J. R. Hart (first)
A. K. Rappé (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:33 a.m.)
Indexed	3 months, 2 weeks ago (May 22, 2025, 5:29 a.m.)
Issued	33 years, 1 month ago (July 15, 1992)
Published	33 years, 1 month ago (July 15, 1992)
Published Print	33 years, 1 month ago (July 15, 1992)

Funders 0

None

BibTeX

@article{Hart_1992, title={van der Waals functional forms for molecular simulations}, volume={97}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.463290}, DOI={10.1063/1.463290}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hart, J. R. and Rappé, A. K.}, year={1992}, month=jul, pages={1109–1115} }

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