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LCAO Xα calculations of nuclear magnetic shielding in molecules

✍ Scribed by W. Bieger; G. Seifert; H. Eschrig; G. Grossmann

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
467 KB
Volume
115
Category
Article
ISSN
0009-2614

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✦ Synopsis

On the basis of the four-current density functional formalism. a method to calculate chemical shifts is developed, allowing the use of Xa wavefunctions in computations of magnetic properties of molecules First results of calculated nuclear magnetrc shielding constants and diamagnetic susceptibilities in small molecules using a LCAO Xa scheme within_a_minimal basis set are presented and compared with values obtained by CHF, UCHF, and FPT methods and with expernnent The CHF results show better agreement with experiment than our calculaQons, but our results are of the quality of UCHF data.

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