AsyrotWin: A 32-bit Windows version of Asyrot, A program for the analysis of high resolution singlet-singlet band spectra of asymmetric tops
A new version of the Asyrot program has been written to extend the computational limits to J = 999 and K-,K- = 450 and to include the octic, M-K, and N-K centrifugal distortion constants. The number of transitions calculated and fitted is limited only by available computer memory. Two new phases have been added to the program so that the parameters of a single state can be refined by forming combination differences and then fitting them, along with any available microwave lines, to the appropriate Hamiltonian. A new Windows interface has been integrated with the Fortran code to greatly facilitate the editing of the input data. A limited Windows based band contour plotting and comparison feature has been added. Two utility features are also available. The first allows for the easy transfer of observed line frequencies to the corresponding transition quantum labels listed in the input file. The second allows for the summation of several calculated spectra, of different bands or isotopomers, into an overall contour which can be compared to an observed spectrum. (C) 2001 Elsevier Science B.V. All rights reserved.
asymmetric rotor rotational analysis least-squares