Abstract
We have previously demonstrated that the dipole moment of the exchange hole can be used to derive intermolecular C6 dispersion coefficients [J. Chem. Phys. 122, 154104 (2005)]. This was subsequently the basis for a novel post-Hartree-Fock model of intermolecular interactions [J. Chem. Phys. 123, 024101 (2005)]. In the present work, the model is extended to include higher-order dispersion coefficients C8 and C10. The extended model performs very well for prediction of intermonomer separations and binding energies of 45 van der Waals complexes. In particular, it performs twice as well as basis-set extrapolated MP2 theory for dispersion-bound complexes, with minimal computational cost.
Keywords
Intermolecular forcevan der Waals forceDipoleDispersion (optics)ChemistryLondon dispersion forceBasis (linear algebra)Hartree–Fock methodBasis setMoment (physics)Computational chemistryPhysicsMolecular physicsQuantum mechanicsStatistical physicsMoleculeDensity functional theoryMathematics
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Publication Info
- Year
- 2006
- Type
- article
- Volume
- 124
- Issue
- 17
- Pages
- 174104-174104
- Citations
- 1190
- Access
- Closed
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Cite This
Erin R. Johnson,
Axel D. Becke
(2006).
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections.
The Journal of Chemical Physics
, 124
(17)
, 174104-174104.
https://doi.org/10.1063/1.2190220
Identifiers
- DOI
- 10.1063/1.2190220
- PMID
- 16689564