Yoshizawa Terutaka, Hada Masahiko
Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji, Tokyo 192-0397, Japan.
J Comput Chem. 2007 Mar;28(4):740-7. doi: 10.1002/jcc.20569.
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.
结合由道格拉斯 - 克罗尔 - 赫斯（DKH）变换生成的双分量准相对论哈密顿量，开发了含时广义无限制哈特里 - 福克（TDGUHF）方法，用于计算频率相关的分子磁化率，分子磁化率是分子对外加磁场的线性响应量。通过计算H₂X（X = O、S、Se和Te）、稀有气体（He、Ne、Ar、Kr和Xe）以及小的开壳层分子（CH₂、CH₃和O₂）的磁化率，我们发现标量相对论项主要影响抗磁磁化率，而自旋 - 轨道（SO）相互作用影响顺磁磁化率。
