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High-resolution Fourier-transform infrared spectroscopy of the ν 6 and Coriolis perturbation allowed ν 10 modes of ketenimine
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Image of FIG. 1.
FIG. 1.

Ketenimine molecule with axes labeled. Geometry optimized via DFT calculations. Note that in the I r representation zA, xB, and yC.

Image of FIG. 2.
FIG. 2.

Variation of and with quantum number k for the a-axis interaction between ν 6 and ν 10 of ketenimine. Plot calculated using values from Table I.

Image of FIG. 3.
FIG. 3.

(a) Experimental survey spectrum of ν 10 and ν 6 and (b) corresponding simulation. The expanded experimental (c) and simulated (d) sections illustrate the agreement between the two. The expanded section contains both intense P and R transitions to the ν 6 mode and the weaker K a = 5 Q-branch structure of the ν 10 mode originating at approximately 986.54 cm−1. Weak hot-band structure appears in (c) which does not appear in the simulation.

Image of FIG. 4.
FIG. 4.

Calculated energies of the J = 10 levels for K a up to 10 for the analyzed modes of ketenimine. Energies calculated from parameters in Table I. A sample of the symmetry allowed Coriolis interactions between states are indicated. Solid lines represent observed levels and interactions whereas dashed lines indicate predicted quantities.


Generic image for table
Table I.

Band parameters for the global fit to Watson's S-reduced I r . Presented in frequency units for consistency with previous work.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-resolution Fourier-transform infrared spectroscopy of the ν6 and Coriolis perturbation allowed ν10 modes of ketenimine