Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra
β Scribed by Prof. T. Daniel Crawford; Prof. Kenneth Ruud
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 263 KB
- Volume
- 12
- Category
- Article
- ISSN
- 1439-4235
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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
The Raman spectra from 3100 to 10 cm-1 of the gaseous, liquid and solid phases and the infrared spectra from 3100 to 30 cm-1 of the vapour and solid phases of Γuoromethyl phosphonothioic dichloride, were FCH 2 P(S)Cl 2 , recorded. The spectral data were interpreted on the basis of a conformational e