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

Research output: Contribution to journalArticleResearchpeer-review

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

Cite this

@article{c1238235e2d8450984f4cfad1f887ab6,
title = "The Coriolis-interacting ν6 and ν4 bands of ethylene-cis-1,2-d2 (cis-C2H2D2) by high-resolution synchrotron Fourier transform infrared (FTIR) spectroscopy",
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.",
keywords = "FTIR spectroscopy, High-resolution FTIR spectrum of cis-CHD, Rovibrational constants, Synchrotron infrared spectrum, ν band of ethylene-cis-1,2-d",
author = "Tan, {T L} and Gabona, {M G} and Andy Wong and Appadoo, {Dominique R T} and Don McNaughton",
year = "2016",
month = "11",
day = "1",
doi = "10.1016/j.jms.2016.08.018",
language = "English",
volume = "329",
pages = "8--12",
journal = "Journal of Molecular Spectroscopy",
issn = "0022-2852",
publisher = "Academic Press",

}

The Coriolis-interacting ν6 and ν4 bands of ethylene-cis-1,2-d2 (cis-C2H2D2) by high-resolution synchrotron Fourier transform infrared (FTIR) spectroscopy. / Tan, T L; Gabona, M G; Wong, Andy; Appadoo, Dominique R T; McNaughton, Don.

In: Journal of Molecular Spectroscopy, Vol. 329, 01.11.2016, p. 8-12.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - The Coriolis-interacting ν6 and ν4 bands of ethylene-cis-1,2-d2 (cis-C2H2D2) by high-resolution synchrotron Fourier transform infrared (FTIR) spectroscopy

AU - Tan, T L

AU - Gabona, M G

AU - Wong, Andy

AU - Appadoo, Dominique R T

AU - McNaughton, Don

PY - 2016/11/1

Y1 - 2016/11/1

N2 - 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.

AB - 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.

KW - FTIR spectroscopy

KW - High-resolution FTIR spectrum of cis-CHD

KW - Rovibrational constants

KW - Synchrotron infrared spectrum

KW - ν band of ethylene-cis-1,2-d

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U2 - 10.1016/j.jms.2016.08.018

DO - 10.1016/j.jms.2016.08.018

M3 - Article

VL - 329

SP - 8

EP - 12

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

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