The ν8 band of C2HD3 by high-resolution synchrotron FTIR spectroscopy: Coriolis interactions between the v8 = 1 and v6 = 1 states

L L Ng, T L Tan, Luqman Akasyah, Andy Wong, Dominique R.T. Appadoo, Don McNaughton

Research output: Contribution to journalArticleResearchpeer-review

Abstract

The synchrotron Fourier transform infrared (FTIR) spectrum of the ν8 band of ethylene-d3 (C2HD3) was measured at an unapodized resolution of 0.00096 cm−1 from 830 to 1010 cm−1. Rovibrational constants up to five quartic terms were derived with improved precision for the v8 = 1 state through the fitting of 1566 unperturbed infrared transitions using the Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.00044 cm−1. For the first time, 446 perturbed IR transitions of the ν8 band were fitted together with the 1566 unperturbed infrared transitions to obtain the a- and b-Coriolis resonance parameters from its interaction with the v6 = 1 state, with an rms deviation of 0.00039 cm−1. The IR lines of the ν6 band were too weak for detection. Three rotational constants, a quartic constant and band center of the v6 = 1 state were also derived for the first time in this work. Ground state rovibrational constants of C2HD3 up to five quartic constants were also derived from a fit of 906 ground state combination differences with an rms deviation of 0.00030 cm−1 from infrared transitions of the present analysis. The ground state rotational constants are in close agreement with theoretically calculated values using the cc-pVTZ basis set at CCSD(T), MP2 and B3LYP levels of theory. Alpha constants determined from the rotational constants of the v8 = 1 state derived from the perturbed IR fit compared favourably with those from anharmonic calculations.

Original languageEnglish
Pages (from-to)29-35
Number of pages7
JournalJournal of Molecular Spectroscopy
Volume340
DOIs
Publication statusPublished - 1 Oct 2017

Keywords

  • CHD
  • Ethylene isotopologue
  • High-resolution FTIR spectroscopy
  • Rovibrational constants
  • Rovibrational structure

Cite this

@article{88d590a284024d3eaf80db705af1cc66,
title = "The ν8 band of C2HD3 by high-resolution synchrotron FTIR spectroscopy: Coriolis interactions between the v8 = 1 and v6 = 1 states",
abstract = "The synchrotron Fourier transform infrared (FTIR) spectrum of the ν8 band of ethylene-d3 (C2HD3) was measured at an unapodized resolution of 0.00096 cm−1 from 830 to 1010 cm−1. Rovibrational constants up to five quartic terms were derived with improved precision for the v8 = 1 state through the fitting of 1566 unperturbed infrared transitions using the Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.00044 cm−1. For the first time, 446 perturbed IR transitions of the ν8 band were fitted together with the 1566 unperturbed infrared transitions to obtain the a- and b-Coriolis resonance parameters from its interaction with the v6 = 1 state, with an rms deviation of 0.00039 cm−1. The IR lines of the ν6 band were too weak for detection. Three rotational constants, a quartic constant and band center of the v6 = 1 state were also derived for the first time in this work. Ground state rovibrational constants of C2HD3 up to five quartic constants were also derived from a fit of 906 ground state combination differences with an rms deviation of 0.00030 cm−1 from infrared transitions of the present analysis. The ground state rotational constants are in close agreement with theoretically calculated values using the cc-pVTZ basis set at CCSD(T), MP2 and B3LYP levels of theory. Alpha constants determined from the rotational constants of the v8 = 1 state derived from the perturbed IR fit compared favourably with those from anharmonic calculations.",
keywords = "CHD, Ethylene isotopologue, High-resolution FTIR spectroscopy, Rovibrational constants, Rovibrational structure",
author = "Ng, {L L} and Tan, {T L} and Luqman Akasyah and Andy Wong and Appadoo, {Dominique R.T.} and Don McNaughton",
year = "2017",
month = "10",
day = "1",
doi = "10.1016/j.jms.2017.08.003",
language = "English",
volume = "340",
pages = "29--35",
journal = "Journal of Molecular Spectroscopy",
issn = "0022-2852",
publisher = "Academic Press",

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The ν8 band of C2HD3 by high-resolution synchrotron FTIR spectroscopy : Coriolis interactions between the v8 = 1 and v6 = 1 states. / Ng, L L; Tan, T L; Akasyah, Luqman; Wong, Andy; Appadoo, Dominique R.T.; McNaughton, Don.

In: Journal of Molecular Spectroscopy, Vol. 340, 01.10.2017, p. 29-35.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - The ν8 band of C2HD3 by high-resolution synchrotron FTIR spectroscopy

T2 - Coriolis interactions between the v8 = 1 and v6 = 1 states

AU - Ng, L L

AU - Tan, T L

AU - Akasyah, Luqman

AU - Wong, Andy

AU - Appadoo, Dominique R.T.

AU - McNaughton, Don

PY - 2017/10/1

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N2 - The synchrotron Fourier transform infrared (FTIR) spectrum of the ν8 band of ethylene-d3 (C2HD3) was measured at an unapodized resolution of 0.00096 cm−1 from 830 to 1010 cm−1. Rovibrational constants up to five quartic terms were derived with improved precision for the v8 = 1 state through the fitting of 1566 unperturbed infrared transitions using the Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.00044 cm−1. For the first time, 446 perturbed IR transitions of the ν8 band were fitted together with the 1566 unperturbed infrared transitions to obtain the a- and b-Coriolis resonance parameters from its interaction with the v6 = 1 state, with an rms deviation of 0.00039 cm−1. The IR lines of the ν6 band were too weak for detection. Three rotational constants, a quartic constant and band center of the v6 = 1 state were also derived for the first time in this work. Ground state rovibrational constants of C2HD3 up to five quartic constants were also derived from a fit of 906 ground state combination differences with an rms deviation of 0.00030 cm−1 from infrared transitions of the present analysis. The ground state rotational constants are in close agreement with theoretically calculated values using the cc-pVTZ basis set at CCSD(T), MP2 and B3LYP levels of theory. Alpha constants determined from the rotational constants of the v8 = 1 state derived from the perturbed IR fit compared favourably with those from anharmonic calculations.

AB - The synchrotron Fourier transform infrared (FTIR) spectrum of the ν8 band of ethylene-d3 (C2HD3) was measured at an unapodized resolution of 0.00096 cm−1 from 830 to 1010 cm−1. Rovibrational constants up to five quartic terms were derived with improved precision for the v8 = 1 state through the fitting of 1566 unperturbed infrared transitions using the Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.00044 cm−1. For the first time, 446 perturbed IR transitions of the ν8 band were fitted together with the 1566 unperturbed infrared transitions to obtain the a- and b-Coriolis resonance parameters from its interaction with the v6 = 1 state, with an rms deviation of 0.00039 cm−1. The IR lines of the ν6 band were too weak for detection. Three rotational constants, a quartic constant and band center of the v6 = 1 state were also derived for the first time in this work. Ground state rovibrational constants of C2HD3 up to five quartic constants were also derived from a fit of 906 ground state combination differences with an rms deviation of 0.00030 cm−1 from infrared transitions of the present analysis. The ground state rotational constants are in close agreement with theoretically calculated values using the cc-pVTZ basis set at CCSD(T), MP2 and B3LYP levels of theory. Alpha constants determined from the rotational constants of the v8 = 1 state derived from the perturbed IR fit compared favourably with those from anharmonic calculations.

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KW - Ethylene isotopologue

KW - High-resolution FTIR spectroscopy

KW - Rovibrational constants

KW - Rovibrational structure

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