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Title: Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54

Abstract

Roothaan-Hartree-Fock orbitals expressed in a Slater-type basis are reported for the ground states of He through Xe. Energy accuracy ranges between 8 and 10 significant figures, reducing by between 21 and 2,770 times the energy errors of the previous such compilation (E. Clementi and C. Roetti, Atomic Data and Nuclear Data Tables 14, 177, 1974). For each atom, the total energy, kinetic energy, potential energy, virial ratio, electron density at the nucleus, and the Kato cusp are given together with radial expectation values [l angle]r[sup n][r angle] with n from [minus]3 to 2 for each orbital, orbital energies, and orbital expansion coefficients. 29 refs., 1 tab.

Authors:
;  [1];  [2]
  1. Universidad Nacional Autonoma de Mexico, Mexico City (Mexico)
  2. Universidad Autonoma Metropolitana, Iztapalapa (Mexico)
Publication Date:
OSTI Identifier:
6871456
Resource Type:
Journal Article
Journal Name:
Atomic Data and Nuclear Data Tables; (United States)
Additional Journal Information:
Journal Volume: 53:1; Journal ID: ISSN 0092-640X
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; EXPECTATION VALUE; COMPUTER CALCULATIONS; GROUND STATES; WAVE FUNCTIONS; HARTREE-FOCK METHOD; DIAGNOSTIC USES; COMPILED DATA; ELECTRON DENSITY; KINETIC ENERGY; POTENTIAL ENERGY; CALCULATION METHODS; DATA; ENERGY; ENERGY LEVELS; FUNCTIONS; INFORMATION; NUMERICAL DATA; USES; 663120* - Nuclear Structure Models & Methods- (1992-); 663510 - Nuclear Mass Ranges- A=1-5- (1992-); 663520 - Nuclear Mass Ranges- A=6-19- (1992-); 663530 - Nuclear Mass Ranges- A=20-38- (1992-); 663540 - Nuclear Mass Ranges- A=39-58- (1992-)

Citation Formats

Bunge, C F, Barrientos, J A, and Bunge, A V. Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54. United States: N. p., 1993. Web. doi:10.1006/adnd.1993.1003.
Bunge, C F, Barrientos, J A, & Bunge, A V. Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54. United States. https://doi.org/10.1006/adnd.1993.1003
Bunge, C F, Barrientos, J A, and Bunge, A V. 1993. "Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54". United States. https://doi.org/10.1006/adnd.1993.1003.
@article{osti_6871456,
title = {Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54},
author = {Bunge, C F and Barrientos, J A and Bunge, A V},
abstractNote = {Roothaan-Hartree-Fock orbitals expressed in a Slater-type basis are reported for the ground states of He through Xe. Energy accuracy ranges between 8 and 10 significant figures, reducing by between 21 and 2,770 times the energy errors of the previous such compilation (E. Clementi and C. Roetti, Atomic Data and Nuclear Data Tables 14, 177, 1974). For each atom, the total energy, kinetic energy, potential energy, virial ratio, electron density at the nucleus, and the Kato cusp are given together with radial expectation values [l angle]r[sup n][r angle] with n from [minus]3 to 2 for each orbital, orbital energies, and orbital expansion coefficients. 29 refs., 1 tab.},
doi = {10.1006/adnd.1993.1003},
url = {https://www.osti.gov/biblio/6871456}, journal = {Atomic Data and Nuclear Data Tables; (United States)},
issn = {0092-640X},
number = ,
volume = 53:1,
place = {United States},
year = {Fri Jan 01 00:00:00 EST 1993},
month = {Fri Jan 01 00:00:00 EST 1993}
}