Simultaneous Analysis of the Rovibrational Levels υ4=1, 2, and 3 of HCCI and DCCI Based on Infrared Spectra

High-resolution infrared study on DCCI: harmonic force field of monoiodoacetylene

“…Appropriate Fermi and l-type resonances were taken into account in the analysis, and the resonance parameters could be determined. Further, the weak Coriolis resonance between the energy levels t 3 ¼ t 4 ¼ 1 and t 4 ¼ 2 was considered, and the resulting value of the resonance parameter is in good agreement with that obtained from the analysis of the level t 4 ¼ 2 in [8]. Accurate vibrational and rotational constants were attained, too.…”

“…The P states in the t 3 ¼ t 4 ¼ 1 level are coupled through a Coriolis resonance with both the R þ and D states of the overtone t 4 ¼ 2 level, as pointed out in the simultaneous analysis of the t 4 ¼ 1 and t 4 ¼ 2 levels [8]. The off-diagonal elements for the Coriolis resonances…”

“…The q J 4 parameter was optimized in the case of the P 1 state doubling, whereas elsewhere it was fixed to the value from the study of the m 4 and 2m 4 states [8]. For all vibrational levels, the parameters belonging to q à 4 in Eq.…”

“…Its vibrational energy is predicted to be 4477.4 cm À1 . This vibrational energy was calculated using the appropriate x 0 s and x 0 ss 0 constants for the m 1 and m 4 states (see Tables 2 and 4, and [8]). The predicted vibrational energy differs by 23.8 cm À1 from the value 4501.186(68) cm À1 obtained from the fit.…”

“…The rovibrational analyses for all the fundamental vibrational levels [1,2], as well as for many overtone and combination levels [3][4][5][6][7][8] have been performed.…”