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
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.