COMPUTER-ASSISTED ANALYSIS OF THE RESOLVED ROTATIONAL STRUCTURE OF ELECTRONIC SPECTRA.

Author Institution: Division of Theoretical Chemistry, University of AlbertaThe use of computer simulated spectra in the analysis of observed rovibrational spectra will be discussed. Particular advantages are (i) the ability to treat matrix eigenvalue-eigenvector problems exactly in numerical form in a computer, when the solutions cannot be expressed analytically; (ii) the ability to calculate intensities without approximation; and (iii) the possibility of rapid analysis of partially resolved spectra, at the expense of some loss in the accuracy of the derived parameters. Examples of results obtained in this way will be shown; problems of line-broadening and spectrometer-slit widths will be discussed