Ketenimine molecule with axes labeled. Geometry optimized via DFT calculations. Note that in the I r representation z ≡ A, x ≡ B, and y ≡ C.
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.
(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.
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.
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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