Rovibrational analysis of the ethylene isotopologue 13C2D4 by high-resolution Fourier transform infrared spectroscopy

Augustine Tuck Lee Tan, Marissa Gagarin Gabona, Peter Douglas Godfrey, Donald McNaughton

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Abstract

The Fourier transform infrared (FTIR) spectrum of the unperturbed a-type ν12 band of 13C2D4 was recorded at an unapodized resolution of 0.0063 cm−1 between 1000 and 1140 cm−1 for a rovibrational analysis. By assigning and fitting a total of 2068 infrared transitions using a Watson’s A-reduced and S-reduced Hamiltonians in the Ir representation, rovibrational constants for the upper state (ν12 = 1) up to five quartic centrifugal distortion terms were derived for the first time. The root-mean-square (rms) deviation of the fits was 0.00034 cm−1 both in the A-reduction and S-reduction Hamiltonian. The ground state rovibrational constants of 13C2D4 in the A-reduced and S-reduced Hamiltonians were also determined for the first time by a fit of 985 combination-differences from the present infrared measurements, with rms deviation of 0.00036 cm−1. The ν12 band centre of 13C2D4 was at 1069.970824(17) cm−1 and at 1069.970799(17) cm−1 for the A-reduced and S-reduced Hamiltonians respectively. The ground state constants of 13C2D4 from this experimental work are in close agreement to those derived from theoretical calculations using the B3LYP/cc-pVTZ, MP2/cc-pVTZ, and CSSD(T)/cc-pVTZ levels of theory
Original languageEnglish
Pages (from-to)40-43
Number of pages4
JournalJournal of Molecular Spectroscopy
Volume307
DOIs
Publication statusPublished - 2015

Keywords

  • 13C2D4
  • Ethylene isotopomer
  • Rovibrational structure of ethylene
  • High-resolution FTIR spectroscopy
  • Rovibrational constants
  • Infrared spectrum

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