INFRARED AND RAMAN VIBRATIONAL INTENSITIES. A NEW AB INITIO APPROACH
Loading...
Date
1979
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
A new theoretical technique for the calculation of infrared and Raman special intensities will be described. The method is efficient and allows the simultaneous calculation of both the infrared and the Raman spectral intensities for a large range of molecules. The techniques have now been developed and applied at the ab initio SCF level. The results of calculations on a variety of interesting chemical system will be discussed. These include the spectra and the intensities for the water molecules, HOC1, and the $HO_{2}$ and the C10 radicals as well as methane, acetylene, and ethylene. The discussion will also include the variation of the computed spectral intensities as a function of isotopic substitution. When ever possible, a comparison will be made with existing experimental data, while in some cases suggestions will be made for further theoretical as well as experimental studies.
Description
Author Institution: