SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4

Authors
JASZUNSKI M HELGAKER T RUUD K JORGENSEN P BAK KL KOCH H
Citation
M. Jaszunski et al., SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4, Molecular physics, 85(3), 1995, pp. 671-673
Citations number
9
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
85
Issue
3
Year of publication
1995
Pages
671 - 673
Database
ISI
SICI code
0026-8976(1995)85:3<671:SCOTNS>2.0.ZU;2-Z
Abstract
Large differences have been reported in previous SCF calculations of t he NMR shielding tenser of the ethylenic carbon atom in tetrachlorocyc lopropene. Our calculations show that these differences are due to the use of different molecular geometries, not to differences in the meth ods applied to obtain gauge-invariance.