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High-resolution Fourier-transform infrared spectroscopy of the Coriolis coupled ground state and ν 7 mode of ketenimine
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10.1063/1.3597775
/content/aip/journal/jcp/134/23/10.1063/1.3597775
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/23/10.1063/1.3597775

Figures

Image of FIG. 1.
FIG. 1.

Ketenimine molecule with axes labeled. Geometry optimized via B3LYP/cc-pVTZ calculations. Note: in the I r representation z = a, x = b, and y = c.

Image of FIG. 2.
FIG. 2.

(a) Experimental, survey spectrum of ν 7 (region 1) and (b) corresponding simulation. The expanded experimental (c) and simulated (d) sections illustrate the agreement between the two. (a) Intense transitions attributed to the ν 2 mode of HCN centered about 712 cm−1 which do not appear in the simulation. (c) Weak hot-band structure which does not appear in the simulation. Further additional lines are due to residual water.

Image of FIG. 3.
FIG. 3.

(a) A section of the recorded far-IR spectrum containing the weak K a = 5–6 Q-branch transitions and (b) simulation based on parameters presented in Table I. The simulation also contains an accurate prediction of the 205,15 ← 194,15 R-branch rotational transition, which is not explicitly fitted, centered about 70.204 cm−1 whilst extra transitions in the experimental spectrum attributed to impurities (probably water, ammonia, or methyl cyanide), which do not appear in the simulation.

Image of FIG. 4.
FIG. 4.

Calculated energies of the J = 10 level for K a up to 10 for the lowest energy modes of ketenimine. ν 7 and 2ν 12 energies calculated from parameters in Table II. G.S., ν 12, and ν 8 energies calculated from the parameters in Table I. Some symmetry allowed Coriolis interactions between states are indicated (note: observed Cor-a interactions between ν 12 and ν 8 continue to high K a ). Solid and dashed lines represent observed and predicted levels and interactions, respectively.

Tables

Generic image for table
Table I.

Band parameters fitted to Watson's S-reduced I r Hamiltonian for the G.S., ν 8, and ν 12 system of coupled modes of ketenimine. Presented in the frequency units for consistency with previous work.

Generic image for table
Table II.

Band parameters fitted to Watson's S-reduced I r Hamiltonian for the system of coupled modes of ketenimine. Presented in frequency units for consistency with the previous work.

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/content/aip/journal/jcp/134/23/10.1063/1.3597775
2011-06-16
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-resolution Fourier-transform infrared spectroscopy of the Coriolis coupled ground state and ν7 mode of ketenimine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/23/10.1063/1.3597775
10.1063/1.3597775
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