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First‐Order perturbation treatment of the short‐range repulsion in a system of many closed‐shell atoms or molecules
Abstract
Assuming a determinantal form for the wave‐functions of free molecules, explicit formula for the first‐order interaction energy of many closed‐shell molecules has been derived. Provided that the determinants describing the free molecules are constructed from the Hartree‐Fock orbitals, the two‐, three‐, and four‐body effects predicted by the first‐order perturbation theory are closely related to those which one obtains in the framework of the Löwdin LCAO MO‐type approach. The results are illustrated by numerical calculations for the system of three ground‐state helium atoms.
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Citations
Cited by
Chałasiński, G., & Szcześniak, M. M. (1988) · Molecular Physics · doi:10.1080/00268978800100171 · Cited by 313
Szalewicz, K., & Jeziorski, B. (1979) · Molecular Physics · doi:10.1080/00268977900101601 · Cited by 274
Self-citationTowards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
Malone, F. D., Parrish, R. M., Welden, A. R., Fox, T., Degroote, M., Kyoseva, E., Moll, N., Santagati, R., & Streif, M. (2022) · Chemical Science · doi:10.1039/d1sc05691c · Cited by 48
Metadata
- Authors
- Jeziorski, B., Bulski, M., & Piela, L.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1976-03
- Volume
- 10
- Issue
- 2
- Pages
- 281-297
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W1994884437
- Cited by
- 167
- References
- 0
- FWCI
- 2.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: First‐Order perturbation treatment of the short‐range repulsion in a system of many closed‐shell atoms or molecules. https://app.cochat.ai/papers/10.1002/qua.560100208
- The paper
- Jeziorski, B., Bulski, M., & Piela, L. (1976). First‐Order perturbation treatment of the short‐range repulsion in a system of many closed‐shell atoms or molecules. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560100208
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
