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Programs in Physics & Physical Chemistry



Manuscript Title: A New Graphical Version of STROTAB: The Analysis and Fitting of Singlet-Triplet Spectra of Asymmetric Top Molecules in the Prolate or Oblate Limits.
Authors: John Kodet, Richard H. Judge
Program title: STROTAB version number: 2
Catalogue identifier: ADCA_v2_0 Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 176(2007)601
Programming language: ANSI C, C++, Microsoft Foundation Class (MFC).
Computer: Pentium Xenon, Pentium Pro and Later Installations.
Operating system: Windows 98, Windows 2000 Windows XP.
RAM: 7Meg
Word size: 16 bits
Keywords: Least-squares, singlet-triplet, rotational, band contour, near oblate top, bootstrap eigenvalue sorting, graphical environment.
PACS: 39.30, 33.20.S, 31.50, 33.50.
Classification: 16.2.
Does the new version supersede the previous version?: Yes
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.
Solution method: The calculation of the eigenvectors and eigenvalues remains unchanged from the earlier version. An option to sort the eigenvalues of the current J by fitting them to regular progressions formed from earlier J values (bootstrap method) can be used as an option in place of the existing method based on eigenvector coefficients.
Reasons for new version: The earlier version can only handle oblate tops by diagonalizing using the prolate limit. This has turned out to be unacceptable. An improved method of sorting eigenvalues under certain conditions is also needed. A graphical interface has been added to ease the use of the program.
Summary of revisions: The Hamiltonian can now be constructed in a limit appropriate to the representation of the molecule. Sorting by an alternate method is now offered. Numerous graphical features have been added.
Restrictions: The rotational quantum number restrictions are J ≤ 255 and K (or P) ≤ 127. The allowed transition frequency minus the band origin frequency must be in the range of ±10 000 cm^-1. Up to five decimal places may be reported. The number of observed lines is limited by the dynamic memory and the amount of disk space available. Only molecules of symmetry D_2h, D₂ and C_2v can be accommodated in this version. Only constants of the excited triplet state may be varied.
Running time: The test run takes a couple of seconds.