First-order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules
Journal Article
·
· Int. J. Quant. Chem., v. 10, no. 2, pp. 281-297
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, Other Information: Orig. Receipt Date: 30-JUN-76
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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
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