T. Gäumann

A program for automatic digital computation of transition frequencies and analysis of microwave rotational spectra of rigid asymmetric tops

Abstract An automatic digital computer program for the analysis of rotational transitions is described. Two problems are treated: (i) calculation of desired transitions with given J , K −1 , K +1 for arbitrary rotational constatns and (ii) evaluation of best-fitting rotational constants from a number of measured transitions by the method of least squares. The program reduces the time required for numerical calculation of a rotational spectrum to some hours. Comparison with existing E τ J (κ)-tables and application to the microwave spectra of cyclo-pentanone and ethylene oxide illustrate the efficiency of the program.