# 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}

}

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