Dw. Schwenke et H. Partridge, Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities, J CHEM PHYS, 113(16), 2000, pp. 6592-6597
In general, when computing intensities for polyatomics, one has to interpol
ate the dipole moment function obtained from ab initio calculations. For so
me high overtones of the water molecule, the computed intensities can be ve
ry sensitive to the way in which the interpolation is done. Our previous an
alytic representation [H. Partridge and D. W. Schwenke, J. Chem. Phys. 106,
4618 (1997)] was not adequate. We show that stable results can be obtained
, and these results are in much improved agreement with experiment. We also
test the importance of core electron correlation on intensities, and find
the effect to be negligible. Of the existing water dipole moment functions
in the literature, the present one is the most accurate. (C) 2000 American
Institute of Physics. [S0021-9606(00)30440-8].