DESCRIPTION OF THE GAUGE-INVARIANCE OF MOLECULAR MAGNETIC-PROPERTIES OF THE SF6 MOLECULE

Authors
CAPUTO MC FERRARO MB
Citation
Mc. Caputo et Mb. Ferraro, DESCRIPTION OF THE GAUGE-INVARIANCE OF MOLECULAR MAGNETIC-PROPERTIES OF THE SF6 MOLECULE, Journal of molecular structure. Theochem, 364(1), 1996, pp. 69-77
Citations number
29
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
364
Issue
1
Year of publication
1996
Pages
69 - 77
Database
ISI
SICI code
0166-1280(1996)364:1<69:DOTGOM>2.0.ZU;2-B
Abstract
Ab initio calculations of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Thei r dependence on the choice of gauge for the vector potential, which de scribes the external magnetic field, is discussed. The required invari ance of molecular magnetic properties depends on the fulfillment of ve ry general gauge-invariance sum rules and on the quality of the basis set employed.