The effects of vibration on certain electric and magnetic properties of H2, N2, HF, and CO are reported. These properties include electric field gradients, generalized Sternheimer shielding constants, electric‐field‐gradient polarizabilities, nuclear shielding constants, and shielding polarizabilities. The calculations were based on both electron correlated and uncorrelated methods. Pure vibrational effects, where appropriate, were investigated as well as conventional vibrational averaging. It is found that in many cases vibration plays a very significant role.
REFERENCES
1.
2.
3.
4.
(a)
D. M.
Bishop
, L. M.
Cheung
, and A. D.
Buckingham
, Mol. Phys.
41
, 1225
(1980
);5.
K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. TV. Constants of Diatomic Molecules (Van Nostrand Rheinhold, New York, 1979).
6.
J. Almlöf and P. R. Taylor, MOLECULE 3, a vectorized Gaussian integral code.
7.
S. M. Cybulski, TRURL package.
8.
R. J. Le Roy, LEVEL 3.0—Improved Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels, University of Waterloo Chemical Physics Research Report CP-110 (1979).
9.
10.
A.
Lofthus
and P. H.
Krupenie
, J. Phys. Chem. Ref. Data
6
, 113
(Table 78) (1977
).11.
12.
A. W.
Mantz
, J. K. G.
Watson
, K. N.
Rao
, D. L.
Albriton
, A. L.
Schmeltekopf
, and P. H.
Krupenie
, J. Mol. Spectrosc.
39
, 180
(1971
).13.
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© 1994 American Institute of Physics.
1994
American Institute of Physics
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