Millimeter-wave spectrum of 2,3-difluorobenzonitrile 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 vibrational state rotational spectrum of 2,3-difluorobenzonitrile has been reinvestigated in the frequency range 40.0-99.0 GHz. High J and K−1 (J ? 62 and K−1 ? 20) transitions have been measured and analyzed to determine accurate rotational and centrifugal distortion constants. Finally, the experimental values were compared with the corresponding values computed at the 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 MP2 and DFT calculations |
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