Finite-element multiconfiguration Hartree–Fock calculations on the excitation energies and the ionization potential of oxygen

Sundholm, Dage; Olsen, Jeppe; Alexander, S. A.
April 1992
Journal of Chemical Physics;4/1/1992, Vol. 96 Issue 7, p5229
Academic Journal
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.


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