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Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single-Configuration LCAO MO SCF Approximation
Abstract
Single-configuration LCAO MO SCF wave functions and corresponding total energies were calculated for two ground-state He atoms interacting over an extensive range (0.4 to 12.0 A). Comparison with available experimental data is made; remarkably good agreement is obtained for distances greater than 1.5 A. For the first time, it is believed, an a priori account is given of both the van der Waals minimum and the repulsion region with a wave function of sufficient flexibility to deal with both. The details of repulsion and of bonding in the van der Waals region are analyzed in terms of atomic and overlap populations.
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Cited by
Molecular tests of the random phase approximation to the exchange-correlation energy functional
Furche, F. (2001) · Physical Review B · doi:10.1103/physrevb.64.195120 · Cited by 455
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
Tsuzuki, S., Shinoda, W., Saito, H., Mikami, M., Tokuda, H., & Watanabe, M. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp811128b · Cited by 262
Li + Solvation and Ionic Transport in Lithium Solvate Ionic Liquids Diluted by Molecular Solvents
Ueno, K., Murai, J., Ikeda, K., Tsuzuki, S., Tsuchiya, M., Tatara, R., Mandai, T., Umebayashi, Y., Dokko, K., & Watanabe, M. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b11642 · Cited by 149
Metadata
- Authors
- Ransil, B. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1961-06-01
- Volume
- 34
- Issue
- 6
- Pages
- 2109-2118
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1992463917
- Cited by
- 333
- References
- 0
- FWCI
- 5.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single-Configuration LCAO MO SCF Approximation. https://app.cochat.ai/papers/10.1063/1.1731829
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- Ransil, B. J. (1961). Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single-Configuration LCAO MO SCF Approximation. The Journal of Chemical Physics. https://doi.org/10.1063/1.1731829
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