Electric field gradients, generalized Sternheimer shielding constants, and electric‐field‐gradient polarizabilities are calculated for H2, N2, F2, HF, HCl, CO, HCN, HNC, H2O, and NH3. The calculations are performed at both the Hartree–Fock and second order Mo/ller–Plesset levels of approximation using large basis sets. For most of these molecules this is the first time that the shielding constants and electric field gradient polarizabilities have been determined. Electron correlation is generally found to be a significant factor.
REFERENCES
1.
2.
3.
4.
5.
6.
7.
8.
D. M. Bishop and S. M. Cybulski, J. Mag. Res. A (to be published).
9.
10.
S.
Engström
, H.
Wennerström
, B.
Jönsson
, and G.
Karlström
, Mol. Phys.
34
, 813
(1977
).11.
J.
Baker
, A. D.
Buckingham
, P. W.
Fowler
, E.
Steiner
, P.
Lazzeretti
, and R.
Zanasi
, J. Chem. Soc. Farad. Trans 2
, 85
, 901
(1989
).12.
13.
G. B.
Bacskay
, D. I.
Kerdraon
, and N. S.
Hush
, Chem. Phys.
144
, 53
(1990
).14.
15.
I.
Cernusak
, G. H. F.
Diercksen
, and A. J.
Sadlej
, Chem. Phys.
108
, 45
(1986
).16.
P. L.
Cummins
, G. B.
Bacskay
, N. S.
Hush
, and R.
Ahlrichs
, J. Chem. Phys.
86
, 6908
(1987
).17.
D.
Feller
, C. M.
Boyle
, and E. R.
Davidson
, J. Chem. Phys.
86
, 3424
(1987
).18.
K. C.
Mishra
, K. J.
Duff
, and T. P.
Das
, Phys. Rev. B
25
, 3389
(1982
).19.
A. P. L.
Rendell
, G. B.
Bacskay
, N. S.
Hush
, and N. C.
Handy
, J. Chem. Phys.
87
, 5976
(1987
).20.
P. L.
Cummins
, G. B.
Bacskay
, and N. S.
Hush
, J. Chem. Phys.
87
, 416
(1987
).21.
D.
Sundholm
, P.
Pyykkö
, and L.
Laaksonen
, Chem. Phys.
101
, 219
(1986
).22.
G. W.
Trucks
, E. A.
Salter
, J.
Noga
, and R. J.
Bartlett
, Chem. Phys. Lett.
150
, 37
(1988
).23.
24.
A. C.
Legon
, A. L.
Wallwork
, and P. W.
Fowler
, Chem. Phys. Lett.
184
, 175
(1991
).25.
26.
P. L.
Cummins
, G. B.
Bacskay
, and N. S.
Hush
, J. Phys. Chem.
89
, 2151
(1986
);P. L.
Cummins
, G. B.
Bacskay
, and N. S.
Hush
, Chem. Phys.
115
, 325
(1987
).27.
P. W.
Fowler
, P.
Lazzeretti
, E.
Steiner
, and R.
Zanasi
, Chem. Phys.
133
, 221
(1989
).28.
29.
F. B. van Duijneveldt, IBM Research Report No. 945, 1971.
30.
31.
J. Almlöf and P. R. Taylor, MOLECULE 3, a vectorized Gaussian integral code.
32.
S. M. Cybulski, TRURL package, 1993.
33.
K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatonic Molecules (Van Nostrand Reinhold, New York, 1979).
34.
S.
Carter
, I. M.
Mills
, and J. N.
Murrell
, J. Mol. Spectrosc.
81
, 110
(1980
).35.
W. S.
Benedict
, N.
Gailar
, and E. K.
Plyler
, J. Chem. Phys.
24
, 1139
(1956
).36.
This content is only available via PDF.
© 1994 American Institute of Physics.
1994
American Institute of Physics
You do not currently have access to this content.
