Exchange-hole dipole moment and the dispersion interaction:High-order dispersion coefficients

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-she...

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Published in:The Journal of chemical physics 2006-01, Vol.124 (1), p.014104-014104-6
Main Authors: Becke, Axel D., Johnson, Erin R.
Format: Article
Language:English
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Summary: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 C 6 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 C 8 and C 10 coefficients as well. These higher-order coefficients are obtained as easily as C 6 and with comparable accuracy.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2139668