MCSCF CALCULATIONS OF NITROGEN NMR SHIELDING CONSTANTS USING LONDON ATOMIC ORBITALS

Authors
JASZUNSKI M HELGAKER T RUUD K BAK KL JORGENSEN P
Citation
M. Jaszunski et al., MCSCF CALCULATIONS OF NITROGEN NMR SHIELDING CONSTANTS USING LONDON ATOMIC ORBITALS, Chemical physics letters, 220(3-5), 1994, pp. 154-160
Citations number
52
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
220
Issue
3-5
Year of publication
1994
Pages
154 - 160
Database
ISI
SICI code
0009-2614(1994)220:3-5<154:MCONNS>2.0.ZU;2-O
Abstract
The MCSCF method is used to calculate the nitrogen shielding constants in HN3 and four isomers of CH2N2. The calculations are performed usin g SCF and RAS SCF wavefunctions, in both cases using London atomic orb itals. For some of the shielding constants the correlation corrections exceed 100 ppm and lead to much closer agreement with experiment.