Use of group theory for the analysis of vibrational spectra

Published: 15 September 2004| Version 1 | DOI: 10.17632/6ny3p62g36.1
K. Rykhlinskaya, S. Fritzsche


Abstract To facilitate the use of group theory in the analysis of vibrational spectra, a set of Maple procedures is provided generating the normal coordinates and determining the spectral activities of polyatomic molecules. Our program, called Bethe, is based on the frequently applied point groups and provides an interactive access to the group data as needed in physical chemistry and elsewhere. Owing to the demand of the users the normal coordinates of the molecules are provided either in terms of Ca... Title of program: BETHE. Catalogue Id: ADUH_v1_0 Nature of problem Interaction of the infrared light with the molecule can lead to the excitation of the molecular vibrations [2]. Analysis of such vibrations is performed by the point group theory and helps to interpret the molecular spectra. Versions of this program held in the CPC repository in Mendeley Data ADUH_v1_0; BETHE.; 10.1016/j.cpc.2004.06.088 ADUH_v2_0; BETHE; 10.1016/j.cpc.2005.03.112 ADUH_v3_0; BETHE; 10.1016/j.cpc.2006.01.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Computer Graphics, Molecular Physics, Computational Physics