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

A.I. Jaman | Zendy; Rangana Bhattacharya | Zendy; Debasish Mandal | Zendy; Abhijit K. Das | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

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

Author(s) -

A.I. Jaman,

Rangana Bhattacharya,

Debasish Mandal,

Abhijit K. Das

Publication year - 2011

Publication title -

journal of atomic molecular and optical physics

Language(s) - English

Resource type - Journals

eISSN - 1687-9236

pISSN - 1687-9228

DOI - 10.1155/2011/439019

Subject(s) - microwave , ab initio , dipole , glow discharge , hamiltonian (control theory) , rotational temperature , chemistry , analytical chemistry (journal) , ground state , atomic physics , nuclear magnetic resonance , spectral line , physics , mathematics , plasma , quantum mechanics , mathematical optimization , organic chemistry , chromatography

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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research