Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree–Fock method
✍ Scribed by Terutaka Yoshizawa; Masahiko Hada
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 374 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 740–747, 2007