Subject: CCL: Quadrupole moment references

From: "Ajit J. Thakkar" <[email-masked]>
Date: Fri, 29 Jul 94 09:04:58 ADT

A good compilation of experimental quadrupole moments is
given in an appendix to Vol.1 of Theory of molecular fluids by
C.Gray and K. Gubbins, Oxford, 1984.

      There is also a vast literature of ab initio computations -
but beware that quadrupole moments are very sensitive to basis
set choice.  Adequate diffuse functions and polarization
functions are required.

M. Urban et al, Meth. Comp. Chem. 1 (1987) 117 is a good review

For N2, see
G. Maroulis and A.J. Thakkar, J.Chem.Phys. 88 (1988) 7623.

For O2, see
K. Andersson, P. Borowski, P.W. Fowler, P.A. Malmqvist, B.O. Roos
and A.J. Sadlej, Chem.Phys.Lett. 190 (1992) 367.

Ajit