The Coriolis-interacting ν6 and ν4 bands of ethylene-cis-1,2-d2 (cis-C2H2D2) by high-resolution synchrotron Fourier transform infrared (FTIR) spectroscopy

T L Tan, M G Gabona, Andy Wong, Dominique R T Appadoo, Don McNaughton

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Abstract

The infrared spectrum of the ν6 band of ethylene-cis-1,2-d2 (cis-C2H2D2) was recorded at the Australian Synchrotron in the 980–1100 cm−1 region at an unapodized resolution of 0.00096 cm−1. Some of the transitions of the ν6 band centered at 1039.768335(30) cm−1 were perturbed by the upper energy levels of the infrared inactive ν4 band at 980.364(24) cm−1 by an a-type Coriolis interaction. Rovibrational analysis of a total of 941 unperturbed and perturbed infrared transitions of the ν6 band was carried out using an asymmetric rotor fitting program based on the Watson's A-reduced Hamiltonian in the Ir representation to derive up to 2 sextic constants for the ν6 = 1 state and 3 rotational constants (A, B, and C) for the ν4 = 1 state with a rms deviation of 0.00028 cm−1. From the perturbed analysis, the a-type Coriolis resonance parameter Z6,4a for the ν6 and ν4 interacting bands was determined to be 0.5249(14) cm−1. The band center and the rotational constants of the ν6 = 1 state were found to agree within 1% to the calculated values using B3LYP/cc-pVTZ and MP2/cc-pVTZ levels of theory. Furthermore, the a-type Coriolis coupling constant of these two bands derived from this work were compared to those experimentally determined previously and presently calculated.

Original languageEnglish
Pages (from-to)8-12
Number of pages5
JournalJournal of Molecular Spectroscopy
Volume329
DOIs
Publication statusPublished - 1 Nov 2016

Keywords

  • FTIR spectroscopy
  • High-resolution FTIR spectrum of cis-CHD
  • Rovibrational constants
  • Synchrotron infrared spectrum
  • ν band of ethylene-cis-1,2-d

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