SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT USING THE AB-INITIO UHF METHOD

被引：101

作者：

NAKATSUJI, H ^{[1
]}

TAKASHIMA, H ^{[1
]}

HADA, M ^{[1
]}

机构：

[1] INST FUNDAMENTAL CHEM, SAKYO KU, KYOTO 606, JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 233卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)01409-O

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 calculational method is proposed for the spin-orbit effect on the magnetic shielding constant using ab initio UHF wavefunctions and the finite perturbation method. The method is applied to the H-1 and C-13 magnetic shielding constants of hydrogen halides and methyl halides, respectively. When the spin-orbit effect is included, the results are in good agreement with experiment, showing the importance of the spin-orbit effect on the chemical shifts of the molecules containing heavier halogen atoms. The dominant contribution is due to the Fermi contact interaction.

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页码：95 / 101

页数：7

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