A new graphical version of STROTAB: The analysis and fitting of singlet–triplet spectra of asymmetric top molecules in the prolate or oblate limits

Published: 1 May 2007| Version 1 | DOI: 10.17632/yhng97r4bc.1
John Kodet, Richard H. Judge


Abstract The original version of STROTAB has been modified to run under Microsoft Windows using the C++ programming language. The new version takes full advantage of the Microsoft Foundation Classes available within the Microsoft Visual C++ Version 6 development environment. Specifically, windows can be created that edit the input file, summarize the results of the least-squares fit, display the calculated and observed spectra, display whole or partial sections of the calculated spectra as a stick or ... Title of program: STROTAB version number: 2 Catalogue Id: ADCA_v2_0 Nature of problem The least-squares/band contour fitting of the singlet-triplet spectra of asymmetric tops of orthorhombic symmetry using a basis set appropriate to the symmetric top limit (prolate or oblate) of the molecule in either Hund's case (a) or case (b) coupling situations. Versions of this program held in the CPC repository in Mendeley Data ADCA_v1_0; STROTAB; 10.1016/0010-4655(95)00087-9 ADCA_v2_0; STROTAB version number: 2; 10.1016/j.cpc.2007.02.094 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics