Improved rovibrational constant for the v12 band of C2H3D

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Journal of Molecular Spectroscopy

Volume

265

First Page

55

Last Page

57

Publication Date

2011

Abstract

The Fourier transform infrared absorption spectrum of the ν 12 fundamental band of ethylene-d (C2H3D) was recorded at an unapodized resolution of 0.0063cm −1 in the 1330–1475cm −1 region. Upper state (ν 12 =1) rovibrational constants inclusive of three rotational, five quartic, and four sextic centrifugal distortion constants were improved by assigning and fitting 1444 infrared transitions using Watson’s A-reduced Hamiltonian in the I r representation. The present analysis yielded more higher-order upper state constants than previously reported. The rms deviation of the fit is 0.00055cm −1 . Improved ground state rovibrational constants were also determined from the combined fit of 2026 ground state combination differences (GSCD) from the assigned infrared transitions of the ν 12 , ν 3 and ν 6 bands and 21 microwave frequencies of C2H3 D. The rms deviation of the GSCD fit is 0.00047cm −1 . The A-type ν 12 band is centered at 1400.76262±0.00004cm −1 . Local frequency perturbations were not detected in the analysis. The calculated inertial defect Δ 12 is 0.20809±0.00003μÅ 2 .

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Disciplines

Physics

Keywords

Ethylene; Fourier transform infrared spectroscopy

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