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

• Published in: The Journal of chemical physics Vol. 93; no. 5; pp. 3389 - 3396
• Main Authors: HETTEMA, H, WORMER, P. E. S
• Format: Journal Article
• Language: English
• Published: Woodbury, NY American Institute of Physics 01.09.1990
• Subjects: 640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory; Atomic and molecular collision processes and interactions; ATOMIC AND MOLECULAR PHYSICS; ATOMS; CATIONS; CHARGED PARTICLES; CYANOGEN; ELECTRICAL PROPERTIES; ELEMENTS; Exact sciences and technology; FREQUENCY DEPENDENCE; HARTREE-FOCK METHOD; HYDRIDES; HYDROGEN; HYDROGEN COMPOUNDS; HYDROXYL RADICALS; Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions; IONS; MOLECULAR IONS; MOLECULES; NITROGEN; NITROGEN COMPOUNDS; NITROGEN HYDRIDES; NONMETALS; PHYSICAL PROPERTIES; Physics; POLARIZABILITY; RADICALS; VAN DER WAALS FORCES; Electric polarizability; Time dependent Hartree Fock theory; Hydrogen Molecules; Ab initio method; Theoretical study; Van der Waals constant; Nitrogen Atoms; Coupled Hartree Fock theory; Inorganic compound; Gaussian orbital; Matrix element; Diatomic molecule; Polarization function; Hydrogen Atoms; Van der Waals interaction; Dispersion interaction
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.458818

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.