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Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
Abstract
In recent publications [A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005); E. R. Johnson and A. D. Becke 123, 024101 (2005)] we have demonstrated that the position-dependent dipole moment of the exchange hole can be used to generate dispersion interactions between closed-shell systems. Remarkably accurate C6 coefficients and intermolecular potential-energy surfaces can be obtained from Hartree-Fock occupied orbitals and polarizability data alone. In the present work, our model is extended to predict C8 and C10 coefficients as well. These higher-order coefficients are obtained as easily as C6 and with comparable accuracy.
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Citations
Cited by
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Antony, J., & Grimme, S. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b612585a · Cited by 513
Metadata
- Authors
- Becke, A. D., & Johnson, E. R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-01-03
- Volume
- 124
- Issue
- 1
- Pages
- 14104-14104
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1999602691
- Cited by
- 257
- References
- 0
- FWCI
- 4.92
- Type
- journal article
- Language
- en
- Open access
- closed
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