NUCLEAR MAGNETIC SHIELDING SURFACES FOR CH3F, CH3CL, AND CH3BR

Authors
BUCKINGHAM AD OLEGARIO RM
Citation
Ad. Buckingham et Rm. Olegario, NUCLEAR MAGNETIC SHIELDING SURFACES FOR CH3F, CH3CL, AND CH3BR, Molecular physics, 92(4), 1997, pp. 773-779
Citations number
36
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
92
Issue
4
Year of publication
1997
Pages
773 - 779
Database
ISI
SICI code
0026-8976(1997)92:4<773:NMSSFC>2.0.ZU;2-I
Abstract
Ab initio nuclear magnetic shielding surfaces were obtained for all nu clei for CH3F, CH3Cl and CH3Br in terms of curvilinear coordinates usi ng an SCF-CHF/LORG procedure and moderately large basis sets to overco me the gauge dependence problem. The shielding surfaces for C, F, Cl a nd Br are complete up to second order and can be employed to calculate isotope and temperature effects in CH3X molecules, X = F, Cl, Br.