Finite-element multiconfiguration Hartree-Fock calculations on the excitation energies and the ionization potential of oxygen
Abstract
The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxygen 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 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