A GRAPHICAL-USER-INTERFACE FOR THE ASSIGNMENT OF ROTATIONALLY RESOLVED SPECTRA
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Date
2001
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Publisher
Ohio State University
Abstract
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 $KDE^{a}$ 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 $arnirot^{b}$ 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/\~{}mschmitt/HRLIF.htm.
Description
$^{a}$These libraries are OpenSource and available at http://www.kde.org. $^{b}$This program is based on the program blzyrot, Blaise B. Champaigne and David W. Pratt, private communication, 1994.
Author Institution: Jet Propulsion Laboratory, University of North Carolina
Author Institution: Jet Propulsion Laboratory, University of North Carolina