TITLE

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

AUTHOR(S)
Sundholm, Dage; Olsen, Jeppe; Alexander, S. A.
PUB. DATE
April 1992
SOURCE
Journal of Chemical Physics;4/1/1992, Vol. 96 Issue 7, p5229
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
7655965

 

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