A numerical test of analytical methods for reduction of IR and MW spectra of NaCl X-1 Sigma(+) to parameters of radial functions

摘要

Two methods for direct inversion of IR and MW spectra of diatomic molecules-a deformational self-consistent procedure (DS-cP) and a computer program RADIATOM based on hypervirial perturbation theory are tested numerically. The test calculations for NaCl X(1)Sigma(+) confinn that the RADIATOM program does not produce sufficiently accurate radial parameters and energy term values for their export to other utilities employed in the spectral analysis of diatomic systems. (C) 2002 Published by Elsevier Science B.V. [References: 25]