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MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals

✍ Scribed by Michal Jaszunski; Trygve Helgaker; Kenneth Ruud; Keld L. Bak; Poul Jørgensen

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
645 KB
Volume
220
Category
Article
ISSN
0009-2614

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✦ Synopsis

The MCSCF method is used to calculate the nitrogen shielding constants in HN3 and four isomers of CH2N2. The calculations are performed using SCF and RAS SCF wavefunctions, in both cases using London atomic orbitals. For some of the shielding constants the correlation corrections exceed 100 ppm and lead to much closer agreement with experiment.

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