Centrifugal distortion analysis of the millimeter-wave spectrum of 2-fluorobenzonitrile and ab initio DFT calculations |
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Authors: | Pradeep R Varadwaj |
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Institution: | Saha Institute of Nuclear Physics, Sector-1, Block-AF, Bidhannagar, Kolkata 700 064, India |
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Abstract: | The ground state (ν = 0) rotational spectrum of 2-fluorobenzonitrile has been reinvestigated in the frequency range 40.0-99.0 GHz. The millimeter-wave spectrometer used is a source-modulated system combined with a free space glass cell. Millimeter-wave radiation has been produced using a Gunn diode and frequency doubler combination. High J and K−1 (J ? 49 and K−1 ? 18) transitions have been measured and accurate rotational and centrifugal distortion constants have been determined. Finally, the experimental values were compared with the corresponding values calculated at the HF/DFT-B3PW91/6-31g(d,p) level of theory. A very good agreement has been found. |
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Keywords: | Millimeter-wave spectroscopy Centrifugal distortion analysis ab initio DFT calculations |
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