Self-consistent time-dependent Hartree--Fock calculations of dynamic polarizabilities, dispersion forces, and nuclear spin--spin coupling constants for the H$sub 2$ and HF molecules

Journal Article · Wed Oct 01 04:00:00 EDT 1975 · J. Chem. Phys., v. 63, no. 7, pp. 2996-3007

OSTI ID:4161006

Oddershede, J; Jorgensen, P; Beebe, N H.F.

A self-consistent time-dependent Hartree--Fock scheme is presented for calculating excitation frequencies, oscillator strengths, dynamic polarizabilities, dispersion forces, and indirect nuclear spin--spin coupling constants. Ab initio applications on the H$sub 2$ and HF molecules have been performed. The effect of two-particle, two-hole excitation corrections are included. The results show that the method offers an accurate and economical alternative to configuration interaction for introducing correlation in second order properties. The spin--spin coupling constants, which depend on the triplet excited states, are most influenced by the self-consistency procedure.

• Research Organization: Department of Chemistry, Aarhus University, DK-8000 Aarhus C., Denmark
• NSA Number: NSA-33-003956
• OSTI ID: 4161006
• Journal Information: J. Chem. Phys., v. 63, no. 7, pp. 2996-3007, Journal Name: J. Chem. Phys., v. 63, no. 7, pp. 2996-3007; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

*HYDROFLUORIC ACID-- POLARIZABILITY
*HYDROGEN-- POLARIZABILITY
640302* --Physics Research--Atomic
Molecular & Chemical Physics--Atomic & Molecular Properties
HARTREE-FOCK METHOD
N60200* --Physics (Atomic & Molecular)--Atomic & Molecular Properties
SELF-CONSISTENT FIELD