DOI: 10.1063/1.1637034. Dispersion corrections to density functionals for water aromatic interactions

Dispersion corrections to density functionals for water aromatic interactions

10.1063/1.1637034

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We investigate recently published methods for extending density functional theory to the description of long-range dispersive interactions. In all schemes an empirical correction consisting of a C6r−6 term is introduced that is damped at short range. The coefficient C6 is calculated either from average molecular or atomic polarizabilities. We calculate geometry-dependent interaction energy profiles for the water benzene cluster and compare the results with second-order Møller–Plesset calculations. Our results indicate that the use of the B3LYP functional in combination with an appropriate mixing rule and damping function is recommended for the interaction of water with aromatics.

Bibliography

Zimmerli, U., Parrinello, M., & Koumoutsakos, P. (2004). Dispersion corrections to density functionals for water aromatic interactions. The Journal of Chemical Physics, 120(6), 2693â2699.

Authors 3

Urs Zimmerli (first)
Michele Parrinello (additional)
Petros Koumoutsakos (additional)

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 1:08 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 2:17 p.m.)
Indexed	2 days, 2 hours ago (Aug. 21, 2025, 2:22 p.m.)
Issued	21 years, 6 months ago (Feb. 8, 2004)
Published	21 years, 6 months ago (Feb. 8, 2004)
Published Print	21 years, 6 months ago (Feb. 8, 2004)

Funders 0

None

BibTeX

@article{Zimmerli_2004, title={Dispersion corrections to density functionals for water aromatic interactions}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1637034}, DOI={10.1063/1.1637034}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zimmerli, Urs and Parrinello, Michele and Koumoutsakos, Petros}, year={2004}, month=feb, pages={2693–2699} }

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