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

Journal Article · Sat Sep 01 04:00:00 EDT 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458818· OSTI ID:6416483

Hettema, H; Wormer, P E.S. ^[1]

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1. Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen (The Netherlands)

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{sup +}. van der Waals coefficients of the half-open-shell systems with the H atom and the H{sub 2} molecule are computed. Other dispersion coefficients for dimers consisting of these monomers are available upon request.

• OSTI ID: 6416483
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 93:5; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CATIONS
CHARGED PARTICLES
CYANOGEN
ELECTRICAL PROPERTIES
ELEMENTS
FREQUENCY DEPENDENCE
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROXYL RADICALS
IONS
MOLECULAR IONS
MOLECULES
NITROGEN
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NONMETALS
PHYSICAL PROPERTIES
POLARIZABILITY
RADICALS
VAN DER WAALS FORCES