Assignment and analysis of the rotational spectra of the upsilon(7)=1, upsilon(12)=1 and upsilon(13)=1 vibrational states of CH3CCCCH

作者：Cazzoli Gabriele; Puzzarini Cristina^*; Kisiel Zbigniew

来源：Journal of Molecular Spectroscopy, 2011, 267(1-2): 118-122.

DOI：10.1016/j.jms.2011.02.007

• Methyldiacetylene
• Rotational spectroscopy
• Vibrational excited state
• Ab initio calculations

We have used the theoretical predictions from anharmonic force field calculations reported in our previous work [J. Mol. Spectrosc. 253 (2009)106] to assign the pure rotational spectra in the v(12) and v(13) doubly degenerate bending modes of the main isotopic species of methyldiacetylene. The key experimentally determined spectroscopic constants are found to be in good agreement with calculation. The rotational spectrum in the lowest singly degenerate mode, the v(7) stretching mode, has also been assigned. The corresponding rotational constants require a revision of the previously reported computational results and point to the possibility of an interaction between v(7) and 2v(13).

• 出版日期2011-6