TITLE

Frequency-dependent polarizabilities and van der Waals coefficients of half-open-shell systems in the time-dependent coupled Hartree–Fock approximation

AUTHOR(S)
Hettema, Hinne; Wormer, Paul E. S.
PUB. DATE
September 1990
SOURCE
Journal of Chemical Physics;9/1/1990, Vol. 93 Issue 5, p3389
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
In this paper we present a derivation of time-dependent coupled Hartree–Fock (TDCHF) theory for the case of half-open shells. With this method frequency-dependent polarizabilities are calculated for the hydrogen and nitrogen atom, as well as for the diatomics CN, NH, and OH+. van der Waals coefficients of the half-open-shell systems with the H atom and the H2 molecule are computed. Other dispersion coefficients for dimers consisting of these monomers are available upon request.
ACCESSION #
7664816

 

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