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.
Rotational spectrum of the v11 = 1 and v14 = 1 vibrational states of CH3CCCCH
CAZZOLI, GABRIELE;PUZZARINI, CRISTINA
2009
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.File in questo prodotto:
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