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Title: 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 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)

Authors:
; ;
Publication Date:
Research Org.:
Univ. of Warsaw
Sponsoring Org.:
USDOE
OSTI Identifier:
4022876
NSA Number:
NSA-33-031069
Resource Type:
Journal Article
Journal Name:
Int. J. Quant. Chem., v. 10, no. 2, pp. 281-297
Additional Journal Information:
Other Information: Orig. Receipt Date: 30-JUN-76
Country of Publication:
United States
Language:
English
Subject:
N60200* -Physics (Atomic & Molecular)-Atomic & Molecular Properties; 640302* -Physics Research-Atomic, Molecular & Chemical Physics-Atomic & Molecular Properties; *HELIUM- ELECTRONIC STRUCTURE; ATOMS; COLLISIONS; FOUR-BODY PROBLEM; GROUND STATES; HARTREE-FOCK METHOD; MOLECULES; PERTURBATION THEORY; THREE-BODY PROBLEM; TWO-BODY PROBLEM; WAVE FUNCTIONS

Citation Formats

Jeziorski, B, Bulski, M, and Piela, L. First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules. United States: N. p., 1976. Web. doi:10.1002/qua.560100208.
Jeziorski, B, Bulski, M, & Piela, L. First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules. United States. https://doi.org/10.1002/qua.560100208
Jeziorski, B, Bulski, M, and Piela, L. Mon . "First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules". United States. https://doi.org/10.1002/qua.560100208.
@article{osti_4022876,
title = {First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules},
author = {Jeziorski, B and Bulski, M and Piela, L},
abstractNote = {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)},
doi = {10.1002/qua.560100208},
url = {https://www.osti.gov/biblio/4022876}, journal = {Int. J. Quant. Chem., v. 10, no. 2, pp. 281-297},
number = ,
volume = ,
place = {United States},
year = {1976},
month = {3}
}