A METHOD OF COMPUTER--AIDED ASSIGNMENT
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Publisher:Ohio State University
A system of computer programs has been developed for finding rotational assignments, for least-squares determination of band parameters, and for calculation and display of theoretical spectra. A graphical method, in particular, is used for finding assignments. Observed lines around a calculated transition frequency are represented on a printer line by the marks which show the relative line intensities and whose positions show the deviations from the calculated frequency. All the calculated transitions are arranged in the order of their quantum numbers. Thus, the observed lines to be assigned should make a line series on the graph. Systematic deviations of the line series give information of the errors in the band parameters and of possilble perturbations. This graphical method is useful for any type of band. Some examples will be shown on linear and asymmetric-top molecules.
Author Institution: Department of Chemistry, University of Minnesota