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JOCHEN KÜPPER, (current address: University of North Carolina, Department of Chemistry, Chapel Hill, NC 27599) Heinrich-Heine-Universität, Institut für Physikalische Chemie, 40225 Düsseldorf, Germany.
The program krot for the simulation, assignment and fitting of rotationally resolved spectra is presented. A graphical user interface has been developed based on the KDE libraries. It displays several experimental and simulated spectra simultaneously and allows one to make assignments using a mouse-driven interface.
Currently the program uses a single engine for the calculation and least-squares-fitting of spectra, but provisions are made to call any program or set of routines to do the actual calculations. The current calculation program arnirot allows the calculation of microwave and vibrational/vibronic spectra of asymmetric rotors, including centrifugal distortion terms in Watson's A- or S-reduction. Moreover linear terms for the description of axis reorientation or coupling to internal motions are included.
A link to the download page is given at http://www-public.rz.uni-duesseldorf.de/\textasciitildemschmitt/HRLIF.htm.