Rotational spectrum of the v11 = 1 and v14 = 1 vibrational states of CH3CCCCH |
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Authors: | Gabriele Cazzoli Cristina Puzzarini |
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Affiliation: | Dipartimento di Chimica “G. Ciamician”, Università di Bologna, Via Selmi 2, I-40126 Bologna, Italy |
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Abstract: | The pure rotational spectra of the v11 = 1 and v14 = 1 vibrational states of the main isotopic species of methyldiacetylene have been recorded and assigned in the 80-400 GHz frequency range, spanning the quantum numbers 19 ? J ? 95 and 0 ? K ? 15. The present study allows us to provide accurate rotational, centrifugal distortion and vibration-rotation interaction constants. The experimental investigation has been strongly supported by quantum-chemical computations at the second-order Møller-Plesset theory (MP2) in conjunction with a triple-zeta quality basis set. |
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Keywords: | Methyldiacetylene Rotational spectroscopy Vibrational excited state Ab initio calculations |
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