# 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}

}

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