A simplified version of the Wilson FG normal coordinate analysis is proposed to calculate the intermolecular vibrational frequencies of adsorbed molecules. Intramolecular vibrations are neglected, and it is assumed that one of the interacting molecules is much larger than the other. A special D matr
β¦ LIBER β¦
A simplified group vibration method for calculating normal vibrations of large molecules
β Scribed by H.L. McMurry
- Publisher
- Elsevier Science
- Year
- 1965
- Weight
- 894 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0371-1951
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## Abstract In this work we demonstrate how different modern quantum chemical methods can be efficiently combined and applied for the calculation of the vibrational modes and spectra of large molecules. We are aiming at harmonic force fields, and infrared as well as Raman intensities within the dou