✦ LIBER ✦

Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method

✍ Scribed by Hiroshi Nakatsuji; Hajime Takashima; Masahiko Hada

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 445 KB
Volume: 233
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01409-o

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✦ Synopsis

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 and ~3C 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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