High-resolution far-infrared synchrotron FTIR spectrum of the ν12 band of formamide-d1 (DCONH2)

T. L. Tan, Q. Y. Wu, L. L. Ng, Dominique R.T. Appadoo, Don McNaughton

Research output: Contribution to journalArticleResearchpeer-review

2 Citations (Scopus)

Abstract

The spectrum of the ν12 band of formamide-d1 (DCONH2) was recorded using a synchrotron Fourier transform infrared (FTIR) spectrometer coupled to the Australian Synchrotron THz/Far-IR beamline, with an unapodized resolution of 0.00096 cm−1 in the 350–210 cm−1 region. For the first time, rovibrational constants up to five quartic and two sextic terms were derived for the v12 = 1 state through the fitting of a total of 2072 far-infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.000073 cm−1. The band centre of the ν12 band of DCONH2 was found to be 289.3327553(47) cm−1 although the experimental uncertainty was limited to ±0.0002 cm−1. Ground state rovibrational constants of DCONH2 up to five quartic and two sextic constants were derived from a fit of 847 ground state combination differences (GSCDs) obtained from the infrared transitions of the ν12 band, together with 6 previously reported microwave transitions, with a rms deviation of 0.000108 cm−1. The ground state rotational constants (A, B, and C) of DCONH2 were improved while the ground state centrifugal distortion constants were accurately obtained for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0002 cm−1. From the ground state rotational constants, the inertial defect of DCONH2 was calculated to be 0.0169412(11) uÅ2.

Original languageEnglish
Pages (from-to)19-23
Number of pages5
JournalJournal of Molecular Spectroscopy
Volume347
DOIs
Publication statusPublished - 1 May 2018

Keywords

  • DCONH
  • Formamide isotopologue
  • FTIR synchrotron spectroscopy
  • Rovibrational constants
  • Rovibrational structure

Cite this

Tan, T. L. ; Wu, Q. Y. ; Ng, L. L. ; Appadoo, Dominique R.T. ; McNaughton, Don. / High-resolution far-infrared synchrotron FTIR spectrum of the ν12 band of formamide-d1 (DCONH2). In: Journal of Molecular Spectroscopy. 2018 ; Vol. 347. pp. 19-23.
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abstract = "The spectrum of the ν12 band of formamide-d1 (DCONH2) was recorded using a synchrotron Fourier transform infrared (FTIR) spectrometer coupled to the Australian Synchrotron THz/Far-IR beamline, with an unapodized resolution of 0.00096 cm−1 in the 350–210 cm−1 region. For the first time, rovibrational constants up to five quartic and two sextic terms were derived for the v12 = 1 state through the fitting of a total of 2072 far-infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.000073 cm−1. The band centre of the ν12 band of DCONH2 was found to be 289.3327553(47) cm−1 although the experimental uncertainty was limited to ±0.0002 cm−1. Ground state rovibrational constants of DCONH2 up to five quartic and two sextic constants were derived from a fit of 847 ground state combination differences (GSCDs) obtained from the infrared transitions of the ν12 band, together with 6 previously reported microwave transitions, with a rms deviation of 0.000108 cm−1. The ground state rotational constants (A, B, and C) of DCONH2 were improved while the ground state centrifugal distortion constants were accurately obtained for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0002 cm−1. From the ground state rotational constants, the inertial defect of DCONH2 was calculated to be 0.0169412(11) u{\AA}2.",
keywords = "DCONH, Formamide isotopologue, FTIR synchrotron spectroscopy, Rovibrational constants, Rovibrational structure",
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High-resolution far-infrared synchrotron FTIR spectrum of the ν12 band of formamide-d1 (DCONH2). / Tan, T. L.; Wu, Q. Y.; Ng, L. L.; Appadoo, Dominique R.T.; McNaughton, Don.

In: Journal of Molecular Spectroscopy, Vol. 347, 01.05.2018, p. 19-23.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - High-resolution far-infrared synchrotron FTIR spectrum of the ν12 band of formamide-d1 (DCONH2)

AU - Tan, T. L.

AU - Wu, Q. Y.

AU - Ng, L. L.

AU - Appadoo, Dominique R.T.

AU - McNaughton, Don

PY - 2018/5/1

Y1 - 2018/5/1

N2 - The spectrum of the ν12 band of formamide-d1 (DCONH2) was recorded using a synchrotron Fourier transform infrared (FTIR) spectrometer coupled to the Australian Synchrotron THz/Far-IR beamline, with an unapodized resolution of 0.00096 cm−1 in the 350–210 cm−1 region. For the first time, rovibrational constants up to five quartic and two sextic terms were derived for the v12 = 1 state through the fitting of a total of 2072 far-infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.000073 cm−1. The band centre of the ν12 band of DCONH2 was found to be 289.3327553(47) cm−1 although the experimental uncertainty was limited to ±0.0002 cm−1. Ground state rovibrational constants of DCONH2 up to five quartic and two sextic constants were derived from a fit of 847 ground state combination differences (GSCDs) obtained from the infrared transitions of the ν12 band, together with 6 previously reported microwave transitions, with a rms deviation of 0.000108 cm−1. The ground state rotational constants (A, B, and C) of DCONH2 were improved while the ground state centrifugal distortion constants were accurately obtained for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0002 cm−1. From the ground state rotational constants, the inertial defect of DCONH2 was calculated to be 0.0169412(11) uÅ2.

AB - The spectrum of the ν12 band of formamide-d1 (DCONH2) was recorded using a synchrotron Fourier transform infrared (FTIR) spectrometer coupled to the Australian Synchrotron THz/Far-IR beamline, with an unapodized resolution of 0.00096 cm−1 in the 350–210 cm−1 region. For the first time, rovibrational constants up to five quartic and two sextic terms were derived for the v12 = 1 state through the fitting of a total of 2072 far-infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation with a root-mean-square (rms) deviation of 0.000073 cm−1. The band centre of the ν12 band of DCONH2 was found to be 289.3327553(47) cm−1 although the experimental uncertainty was limited to ±0.0002 cm−1. Ground state rovibrational constants of DCONH2 up to five quartic and two sextic constants were derived from a fit of 847 ground state combination differences (GSCDs) obtained from the infrared transitions of the ν12 band, together with 6 previously reported microwave transitions, with a rms deviation of 0.000108 cm−1. The ground state rotational constants (A, B, and C) of DCONH2 were improved while the ground state centrifugal distortion constants were accurately obtained for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0002 cm−1. From the ground state rotational constants, the inertial defect of DCONH2 was calculated to be 0.0169412(11) uÅ2.

KW - DCONH

KW - Formamide isotopologue

KW - FTIR synchrotron spectroscopy

KW - Rovibrational constants

KW - Rovibrational structure

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U2 - 10.1016/j.jms.2018.03.008

DO - 10.1016/j.jms.2018.03.008

M3 - Article

VL - 347

SP - 19

EP - 23

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

ER -