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JOHN A. COXON, Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada B3H 4J3; AND MARCIN MOLSKI, Theoretical Chemistry Department, A. Mickiewicz University, ul. Grunwaldzka 6, PL 60-780 Poznań, Poland..
The talk presents a numerical test\footnoteJ. A. Coxon and M. Molski, Phys. Chem. Comm. 2001, 21 1; J. A. Coxon and M. Molski, Spectrochim. Acta A 2002, submitted for publication. of the three most popular methods used for direct inversion of the highly resolved IR and MW spectra of diatomic systems: (A) the numerical techniques such as those described by Coxon\footnoteJ. A. Coxon and P. G. Hajigeorgiou, J. Mol. Spectrosc. , 1991, 150, 1; J. A. Coxon, J. Mol. Spectrosc. , 1992, 152, 274. , Bernath\footnoteJ. M. Campbell, M. Dulick, D. Klapstein, J. B. White and P. F. Bernath, J. Chem. Phys. , 1993, 99, 8379; H. G. Hedderich, M. Dulick and P. F. Bernath, J. Chem. Phys. , 1993, 99, 8363; M. Dulick, K. Q. Zhang, B. Guo and P. F. Bernath, J. Mol. Spectrosc. , 1998, 188, 14., Le Roy and their co-workers, (B) the analytical approach of Ogilvie\footnoteJ. F. Ogilvie, J. Phys. B , 1994, 27, 47; J. F. Ogilvie, The Vibrational and Rotational Spectrometry of Diatomic Molecules , Academic Press, London, 1998., implemented in the computer program Radiatom, and (C) its improved version, called deformational self-consistent procedure (DS-cP), proposed by Molski\footnoteM. Molski, J. Phys. Chem. , 1999, 103, 5269; M. Molski, Chem. Phys. Lett. , 1999, 306, 88. M. Molski, Chem. Phys. Lett. 2001, 342, 293.. The test calculations show that the Ogilvie's 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.