First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules

Journal Article · Mon Mar 01 04:00:00 EST 1976 · Int. J. Quant. Chem., v. 10, no. 2, pp. 281-297

DOI:https://doi.org/10.1002/qua.560100208· OSTI ID:4022876

Jeziorski, B; Bulski, M; Piela, L

Assuming a determinantal form for the wave-functions of free molecules, explicit formula for the first-order interaction energy of many closed-shell molecules was 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 Loewdin LCAO MO-type approach. The results are illustrated by numerical calculations for the system of three ground-state helium atoms. (auth)

• Research Organization: Univ. of Warsaw
• Sponsoring Organization: USDOE
• NSA Number: NSA-33-031069
• OSTI ID: 4022876
• Journal Information: Int. J. Quant. Chem., v. 10, no. 2, pp. 281-297, Journal Name: Int. J. Quant. Chem., v. 10, no. 2, pp. 281-297; ISSN IJQCB
• Country of Publication: United States
• Language: English

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