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Contact Transformations and Determinable Parameters in Spectroscopic Fitting Hamiltonians
1Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, Maryland, 20899-8441
Journal of Molecular Spectroscopy
|January 19, 2000
Abstract:
In recent least-squares fits of torsion-rotation spectra of acetaldehyde and methanol it was found possible to adjust more fourth-order parameters than would be expected from traditional contact-transformation considerations. To investigate this discrepancy between theory and practice we have carried out numerical fitting experiments on the simpler three-dimensional (three-Eulerian-angle) asymmetric rotor problem, using J