Application of numerical and analytical methods for reduction of IR and MW spectra of diatomic molecules to radial functions for the states of GeS, BrCl, GaH, and ArH+: further evidence of the inadequacy of the Radiatom procedure

Systematic calculation of molecular vibrational spectra through a complete Morse expansion

“…With at least N s = 11 states included in the QNSB, the bound states reach the correct number of 9 and the Ns diminishes fairly rapidly with increasing basis size: 20 = 0.051%, 30 = 0.028%, 40 = 0.019%. It is possible to obtain good accuracy with this method even for large values of R, i.e., for potentials significantly distorted from the Morse shape.…”

Algebraic vs. numerical methods for analysing diatomic spectral data: a resolution of discrepancies

“…(15) would be more difficult to devise. In his more recent applications, Molski simply extends the algebra until there is no further changes in the fitted parameters and dimensionless root mean square deviation (see, e.g., the discussion of the DS-cP treatment of GaH in [37]). …”

“…1 Table 1 summarizes results of several disagreements of this sort; in these comparisons, results associated with the algebraic method were obtained using OgilvieÕs program RADIATOM ADIATOM while the numerical-fit results are those of Coxon and coworkers. Results obtained independently using MolksiÕs ''DS-cP'' algebraic method agree with the numericalmethod results [35][36][37], so they are not listed separately. The present paper will show that a simple extension of the algebraic approach implemented in RADIATOM ADIATOM can in fact yield the same potential energy and BornOppenheimer breakdown (BOB) function parameters as do the numerical and algebraic DS-cP methods, and provide an equivalent fit to the associated data sets.…”

“…The other is the algebraic approach applied in OgilvieÕs RADI-ADI-ATOM ATOM code [22][23][24][25][26][27][28][29][30][31][32]. An alternate algebraic method developed by Molski [33,34] has been found to be consistent with the numerical method [35][36][37], but the reason for the disagreements between the results yielded by OgilvieÕs RADIATOM ADIATOM code and those obtained using other methods has never been understood.…”

“…The controversy centers on the fact that when exactly the same potential function model is applied to exactly the same data set, the numerical and RADIATOM ADIATOM methods usually yield somewhat different parameter values, and when the parameter sets determined by one method are used as input to the other, the resulting predictions differ from the experimental data by far more than either the experimental uncertainties or the Ôdimensionless root mean square deviationÕ (herein denoted dd) associated with the original fit [24,[35][36][37][38][39][40]. 1 Table 1 summarizes results of several disagreements of this sort; in these comparisons, results associated with the algebraic method were obtained using OgilvieÕs program RADIATOM ADIATOM while the numerical-fit results are those of Coxon and coworkers.…”