FINITE-ELEMENT MULTICONFIGURATION HARTREE-FOCK CALCULATIONS ON THE EXCITATION-ENERGIES AND THE IONIZATION-POTENTIAL OF OXYGEN

Authors
SUNDHOLM D OLSEN J ALEXANDER SA
Citation
D. Sundholm et al., FINITE-ELEMENT MULTICONFIGURATION HARTREE-FOCK CALCULATIONS ON THE EXCITATION-ENERGIES AND THE IONIZATION-POTENTIAL OF OXYGEN, The Journal of chemical physics, 96(7), 1992, pp. 5229-5232
Citations number
32
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
96
Issue
7
Year of publication
1992
Pages
5229 - 5232
Database
ISI
SICI code
0021-9606(1992)96:7<5229:FMHCOT>2.0.ZU;2-F
Abstract
The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxy gen cation have been studied using large numerical multiconfiguration Hartree-Fock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1. 968 and 4.181 eV for E(3P-1D) and E(3P-1S), respectively. The nonrelat ivistic valence limit for the ionization potential is 13.593 eV.