CONDITIONS FOR INVARIANCE OF MOLECULAR MAGNETIC-PROPERTIES IN LANDAU GAUGE TRANSFORMATIONS

Authors
LAZZERETTI P MALAGOLI M ZANASI R CAPUTO MC FERRARO MB
Citation
P. Lazzeretti et al., CONDITIONS FOR INVARIANCE OF MOLECULAR MAGNETIC-PROPERTIES IN LANDAU GAUGE TRANSFORMATIONS, The Journal of chemical physics, 103(5), 1995, pp. 1852-1859
Citations number
10
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
103
Issue
5
Year of publication
1995
Pages
1852 - 1859
Database
ISI
SICI code
0021-9606(1995)103:5<1852:CFIOMM>2.0.ZU;2-8
Abstract
General constraints for invariance of magnetic properties in a gauge t ransformation are analyzed. Sum rules relative to the transformation f rom Coulomb to Landau gauges are examined in particular. Numerical tes ts for hydrogen fluoride, water, ammonia, and methane molecule have be en carried out in large basis set calculations, using random-phase app roximation. The conditions for invariance are severe conditions for ac curacy of variational molecular wave functions. (C) 1995 American Inst itute of Physics.