Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals
Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals
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DOI：
10.1063/1.2905235
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发表时间：
2008-04-28
影响因子：
4.4
通讯作者：
Autschbacha, Jochen
中科院分区：
文献类型：
--
作者：
Autschbacha, Jochen
最近开发的NMR自旋-自旋耦合常数的分析方法[J. Chem. Phys. 127，124106（2007）]采用双组分（自旋-轨道）相对论密度泛函理论沿着与标量相对论自然定域分子轨道（NLMO）和自然键轨道（NBO），已被扩展用于分析NMR屏蔽张量。从依赖于场的基组（规范，包括原子轨道）的贡献已被包括在形式主义。自旋轨道NLMO/NBO核磁屏蔽分析已被应用于甲烷，铅烷，碘化氢，四氯铂酸盐（II），和六氯铂酸盐（IV）。(c)2008年美国物理学会。
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). (c) 2008 American Institute of Physics.