A new graphical version of STROTAB: The analysis and fitting of singlet–triplet spectra of asymmetric top molecules in the prolate or oblate limits
Saved in:
| 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: | Kodet, John1, Judge, Richard H. judge@icarus.uwp.edu |
| Source: | Computer Physics Communications. May2007, Vol. 176 Issue 9/10, p601-616. 16p. |
| Subjects: | Programming languages, Microprocessor programming, Computer software, Electronic data processing, C++, Eigenvectors, Vector spaces, Matrices (Mathematics), Microsoft operating systems |
| 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 Gaussian de-convoluted spectrum. A listing of the rotational quantum numbers in the cases (a) and (b) limits for each of the displayed lines is provided. A branch annotating routine provides a quick visual guide to the assignment of the spectrum. A new eigenvalue sorting method has been added as an option that complements the existing method based on the eigenvector coefficients. The new sorting method has eliminated some difficulties that may arise using the existing “Least Ambiguous Method”. The program has been extended to handle near-oblate asymmetric tops using a type IIIr representation. [Copyright &y& Elsevier] |
| Copyright of Computer Physics Communications is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
Be the first to leave a comment!
