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

doi:https://doi.org/10.1063/1.442016

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

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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:: Monkhorst, H J; Szalewicz, K

Publication Date:: 1981-12-15

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

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                    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.

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                    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

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                    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.

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@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}

}

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