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

doi:https://doi.org/10.1002/qua.560100208

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

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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:: Jeziorski, B; Bulski, M; Piela, L

Publication Date:: 1976-03-01

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

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                    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.

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                    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

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                    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.

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@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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