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Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature spectra

✍ Scribed by Liat Pele; Jiří Šebek; Eric O. Potma; R. Benny Gerber


Book ID
113555142
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
418 KB
Volume
515
Category
Article
ISSN
0009-2614

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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