Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals

被引：110

作者：

Autschbacha, Jochen ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 16期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2905235

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：11

共 55 条

[1]

[Anonymous], [No title captured], DOI DOI 10.1016/0021-9991(92)90277-6

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