Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree-Fock method.

Full Abstract

The time-dependent generalized unrestricted Hartree-Fock (TDGUHF) method combined with a two-component quasi-relativistic Hamiltonian generated from the Douglas-Kroll-Hess (DKH) transformation was developed to calculate frequency-dependent molecular magnetizabilities, which are the linear response quantity of a molecule to an external magnetic field. By calculating the magnetizabilities of H(2)X (X = O, S, Se, and Te), the noble gases (He, Ne, Ar, Kr, and Xe) and small open shell molecules (CH(2), CH(3), and O(2)), we found that scalar relativistic terms affect mainly the diamagnetic magnetizability and spin-orbit (SO) interaction affects the paramagnetic magnetizability.

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Author information

Author/s: Yoshizawa, Terutaka (T); Hada, Masahiko (M);

Affiliation: Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397, Japan.

Journal and publication information

Publication Type: Journal Article

Journal: Journal of computational chemistry (J Comput Chem), published in United States. (Language: eng)

Reference: 2007-Mar; vol 28 (issue 4) : pp 740-7

Dates: Created 2007/01/24; Completed 2007/07/23;

PMID: 17226833, status: PubMed-not-MEDLINE (last retrieval date: 12/26/2008)

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