Table of Contents
Journal of Atomic, Molecular, and Optical Physics
Volume 2011, Article ID 439019, 8 pages
http://dx.doi.org/10.1155/2011/439019
Research Article

Millimeterwave Spectral Studies of Propynal (HCCCHO) Produced by DC Glow Discharge and Ab Initio DFT Calculation

1Experimental Condensed Matter Physics Division, Saha Institute of Nuclear Physics, Sector-1, Block-AF, Bidhannagar, Kolkata 700 064, India
2Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032, India

Received 25 July 2011; Revised 30 September 2011; Accepted 5 October 2011

Academic Editor: George C. King

Copyright © 2011 A. I. Jaman et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The ground-state ( ) millimeterwave rotational spectrum of propynal (HCCCHO) produced by a DC glow discharge through a low-pressure (~10–20 mTorr) flow of propargyl alcohol (HCCCH2OH) vapor has been observed in the frequency region: 36.0–94.0 GHz. Measured rotational transition frequencies along with the previously reported microwave and millimeterwave transitions were fitted to a standard asymmetric-top Hamiltonian to determine an improved set of rotational and centrifugal distortion constant. Detailed DFT calculations were also carried out with various functional and basis sets to evaluate the spectroscopic constants, dipole moment, and various structural parameters of propynal and compared with the corresponding experimental values.