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Title: Wave functions in momentum space. I. Iterative computation for the helium atom in Hartree--Fock approximation

Abstract

The possibilities of obtaining wave functions for atoms and molecules by iteration of equations in momentum space have been examined. Using a first-iterate orbital some approximations to the Hartree--Fock ground state energy have been calculated. The accuracy of these results is strongly dependent on a variation of the parameters that characterize the orbital. The second-iterate orbital contains logarithmic and arctangent functions and there appear unfamiliar special functions in the third- and higher-iterate orbitals.

Authors:
;
Publication Date:
Research Org.:
Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611
OSTI Identifier:
5971447
Resource Type:
Journal Article
Journal Name:
J. Chem. Phys.; (United States)
Additional Journal Information:
Journal Volume: 75:12
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; HELIUM; ENERGY; WAVE FUNCTIONS; ATOMS; GROUND STATES; HARTREE-FOCK METHOD; SPACE; ELEMENTS; ENERGY LEVELS; FLUIDS; FUNCTIONS; GASES; NONMETALS; RARE GASES; 640302* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory

Citation Formats

Monkhorst, H J, and Szalewicz, K. Wave functions in momentum space. I. Iterative computation for the helium atom in Hartree--Fock approximation. United States: N. p., 1981. Web. doi:10.1063/1.442016.
Monkhorst, H J, & Szalewicz, K. Wave functions in momentum space. I. Iterative computation for the helium atom in Hartree--Fock approximation. United States. https://doi.org/10.1063/1.442016
Monkhorst, H J, and Szalewicz, K. Tue . "Wave functions in momentum space. I. Iterative computation for the helium atom in Hartree--Fock approximation". United States. https://doi.org/10.1063/1.442016.
@article{osti_5971447,
title = {Wave functions in momentum space. I. Iterative computation for the helium atom in Hartree--Fock approximation},
author = {Monkhorst, H J and Szalewicz, K},
abstractNote = {The possibilities of obtaining wave functions for atoms and molecules by iteration of equations in momentum space have been examined. Using a first-iterate orbital some approximations to the Hartree--Fock ground state energy have been calculated. The accuracy of these results is strongly dependent on a variation of the parameters that characterize the orbital. The second-iterate orbital contains logarithmic and arctangent functions and there appear unfamiliar special functions in the third- and higher-iterate orbitals.},
doi = {10.1063/1.442016},
url = {https://www.osti.gov/biblio/5971447}, journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 75:12,
place = {United States},
year = {1981},
month = {12}
}