Analysis of the ν7+ν9 and 2ν7−ν9 band complexes of dicyanoacetylene (NC–CC–CN)
View/ Open
Discipline
Chemical sciences
Subject
Acetylene
Band structure
Infrared spectroscopy
Molecular dynamics
Molecular vibrations
Parameter estimation
Resonance
Band system
Dicyanoacetulene
Infrared gas spectrum
Complexation
Audience
Scientific
Date
2005Metadata
Show full item recordDescription
The very weak ν7+ν9 band complex near 368 cm-1 and the 2ν70-ν9 system near 404 cm-1 in the infrared gas spectrum of dicyanoacetylene (NC-CC-CN) have been analysed. In the ν7+ν9 band system, we have assigned 68 subbands, reaching upper vibrational states with ν7 up to 3 and ν9 up to 8. The 11 subbands of the 2ν70-ν9 system with ν9 up to 7 could be observed because of intensity transfer from the ν3-ν9 band, a result of the strong anharmonic interaction between the ν3 and 2ν70 states. The combined data from the previously studied ν9 band together with the ν7+ν9 and 2ν7-ν9 bands were used for a global rovibrational analysis from which a full set of molecular parameters for the ν7 and ν9 modes has been deduced. A recently developed theory of intensities in such band systems has been applied to the ν7+ν9 band. Examples of intensity calculations illustrate some spectacular effects of the rotational and vibrational ℓ-type resonances on intensities. The observed intensities are in good agreement with the predicted values within the expected J-ranges.
Citation
Winther, F.; Horneman, V.-M.; Vigouroux, C.; Fayt, A. (2005). Analysis of the ν7+ν9 and 2ν7−ν9 band complexes of dicyanoacetylene (NC–CC–CN). , Journal of Molecular Structure, Vol. 742, Issue 1-3, 131-146, DOI: 10.1016/j.molstruc.2005.01.011.Identifiers
scopus: 2-s2.0-18144366612
Type
Article
Peer-Review
Yes
Language
eng