Finiteelement multiconfiguration HartreeFock calculations on the excitation energies and the ionization potential of oxygen
Abstract
The ^{3}P, ^{1}D, and ^{1}S states of oxygen and the ^{4}S ground state of the oxygen cation have been studied using large numerical multiconfiguration HartreeFock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1.968 and 4.181 eV for E(^{3}P^{1}D) and E(^{3}P^{1}S), respectively. The nonrelativistic valence limit for the ionization potential is 13.593 eV.
 Publication:

Journal of Chemical Physics
 Pub Date:
 April 1992
 DOI:
 10.1063/1.462733
 Bibcode:
 1992JChPh..96.5229S
 Keywords:

 Electron States;
 Finite Element Method;
 Hartree Approximation;
 Ionization Potentials;
 Molecular Orbitals;
 Atomic Structure;
 Ground State;
 Oxygen;
 Oxygen Ions;
 Self Consistent Fields;
 Wave Functions;
 Atomic and Molecular Physics