使用无自旋定域分子轨道分析用双组分相对论方法计算的核磁共振屏蔽张量。
Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals.
作者信息
Autschbach Jochen
机构信息
Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA.
出版信息
J Chem Phys. 2008 Apr 28;128(16):164112. doi: 10.1063/1.2905235.
A recently developed analysis method [J. Chem. Phys. 127, 124106 (2007)] for NMR spin-spin coupling constants employing two-component (spin-orbit) relativistic density functional theory along with scalar relativistic natural localized molecular orbitals (NLMOs) and natural bond orbitals (NBOs) has been extended for analyzing NMR shielding tensors. Contributions from a field-dependent basis set (gauge-including atomic orbitals) have been included in the formalism. The spin-orbit NLMO/NBO nuclear magnetic shielding analysis has been applied to methane, plumbane, hydrogen iodide, tetracholoplatinate(II), and hexachloroplatinate(IV).
一种最近开发的用于核磁共振自旋-自旋耦合常数的分析方法[《化学物理杂志》127, 124106 (2007)]，该方法采用双组分（自旋-轨道）相对论密度泛函理论以及标量相对论自然定域分子轨道（NLMOs）和自然键轨道（NBOs），现已扩展用于分析核磁共振屏蔽张量。形式体系中已包含了与场相关的基组（含规范原子轨道）的贡献。自旋-轨道NLMO/NBO核磁共振屏蔽分析已应用于甲烷、铅烷、碘化氢、四氯铂酸根(II)和六氯铂酸根(IV)。
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