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A study of short-range repulsions
Abstract
A first-order SCF theory is proposed to treat nonbonded interactions of atoms (subsystems) in arbitrary states in order to investigate intermolecular atom–atom repulsions between closed-shell molecules. Applications to 12 homonuclear and 15 heteronuclear pairs of atoms are reported. The repulsions so obtained can always be represented by exponentials V(R) = C exp(−η R). These results are used to establish the systematic dependence of C and η on ε (the highest orbital energy), and to test the validity of combination rules, of which an ’’energy dependent hard core type’’ rule [Eq.(32)] shows the best performance. Ideas emerging from these investigations are then applied to discuss van der Waals radii and to develop a simplified treatment of repulsive parts of intermolecular interactions. A new and generally applicable approach allows for an approximate calculation of repulsive contributions which lead for (N2)2 to errors corresponding to a shift of ≲0.1a0 in the corresponding curves.
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Cited by
Van Lenthe, J. H., Duijneveldt‐Van Devan Rijdt, J. G. C. M., & Van Duijneveldt, F. B. (1987) · Advances in Chemical Physics · doi:10.1002/9780470142943.ch9 · Cited by 314
Molecular simulation of water confined in nanoporous silica
Bonnaud, P. A., Coasne, B., & Pellenq, R. J.-M. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/28/284110 · Cited by 182
Metadata
- Authors
- Böhm, H.-J., & Ahlrichs, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1982-08-15
- Volume
- 77
- Issue
- 4
- Pages
- 2028-2034
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2113226662
- Cited by
- 168
- References
- 0
- FWCI
- 4.44
- Type
- journal article
- Language
- en
- Open access
- closed
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- Böhm, H.-J., & Ahlrichs, R. (1982). A study of short-range repulsions. The Journal of Chemical Physics. https://doi.org/10.1063/1.444057
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