Eleven lines of the "hot" band progression of the torsional overtone 2ν13 have been measured in the Raman spectra of cis,cis-1,4-d2-butadiene-1,3 and d6-butadiene-1,3. The potential of Carreira (J. Chem. Phys. 62, 3851-3854 (1975)) (V1 = 600, V2 = 2068, V3 = 273, and V4 = -49 cm-1) and that of Bock et al. (J. Chem. Soc. Perkin II, 26-34 (1979)) (V1 = 347.3, V2 = 1790.0, V3 = 612.8, and V4 = 179.8 cm-1) have been used to interpret the results obtained. For the accepted expansion of the Pitzer function F(φ), it is shown that the potential of Bock et al. reproduces the frequencies of the torsional overtones of these two molecules and h6-butadiene-1,3 more closely. The improtance of data on isotopic molecules in the calculation of potential curves from spectroscopic information is emphasized.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry