VIBRATIONAL CORRECTIONS FOR SOME ELECTRIC AND MAGNETIC-PROPERTIES OF H-2, N-2, HF, AND CO

Citation
Dm. Bishop et Sm. Cybulski, VIBRATIONAL CORRECTIONS FOR SOME ELECTRIC AND MAGNETIC-PROPERTIES OF H-2, N-2, HF, AND CO, The Journal of chemical physics, 101(3), 1994, pp. 2180-2185
Citations number
15
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
101
Issue
3
Year of publication
1994
Pages
2180 - 2185
Database
ISI
SICI code
0021-9606(1994)101:3<2180:VCFSEA>2.0.ZU;2-8
Abstract
The effects of vibration on certain electric and magnetic properties o f H-2, N-2, HE and CO are reported. These properties include electric field gradients, generalized Sternheimer shielding constants, electric -field-gradient polarizabilities, nuclear shielding constants, and shi elding polarizabilities. The calculations were based on both electron correlated and uncorrelated methods. Pure vibrational effects, where a ppropriate, were investigated as well as conventional vibrational aver aging. It is found that in many cases vibration plays a very significa nt role.