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High-Resolution Infrared Spectrum of CD3CN: Analysis of the Interacting ν3 and ν6 Bands and Evaluation of the A0 Constant

✍ Scribed by S. Alanko; M. Koivusaari; R. Paso; R. Anttila

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
257 KB
Volume
207
Category
Article
ISSN
0022-2852

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✦ Synopsis

The infrared spectrum in the range 900-1230 cm -1 including the fundamental bands ν 3 and ν 6 of CD 3 CN has been studied. The resolution attained was 0.0025 cm -1 in the measurement on the Bruker 120 HR Fourier spectrometer in Oulu. About 4000 lines were assigned in the ν 6 band. For the weak ν 3 band, which has not been observed earlier directly, we were able to assign 206 lines in three subbands K = 8-10. These lines become detectable due to the strong ν 3 /ν 6 Coriolis resonance. There is also an (1, -2) resonance between ν 3 and ν 6 , which made it possible to obtain a value 2.647721(50) cm -1 for the axial rotational constant A 0 , when D K 0 from force field calculations was applied. Different types of resonances with the overtone 3ν 8 and the combinations ν 4 + ν 8 and ν 7 + ν 8 were observed. A fit with a standard deviation of 0.0019 cm -1 was attained by using a model of 10 different resonances

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