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



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



Journal of Computational Chemistry 28(4): 740-747



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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Accession: 048429754

Download citation: RISBibTeXText

PMID: 17226833

DOI: 10.1002/jcc.20569


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