Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data

Set of strongly interacting Bands ν10(B1), ν7(B2), ν4(A2), ν8(B2), ν3(A1)and ν6(B1) of CH2=CD2

O. N. Ulenikov, O. V. Gromova, E. S. Bekhtereva, K. B. Berezkin, N. V. Kashirina, T. L. Tan, C. Sydow, C. Maul, S. Bauerecker

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The highly accurate (experimental accuracy in line positions ~(1-3)×10-4cm-1) FTIR ro-vibrational spectra of CH2=CD2in the region of 600-1300 cm-1, where the fundamental bands ν10, ν7, ν4, ν8, ν3, and ν6are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν10, ν7, ν8, ν3and ν6; transitions belonging to the ν4band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum numbers Jmax./Kamax. equal to 31/20, 46/18, 33/11, 50/26, 44/20 and 42/21 for the bands ν10, ν7, ν4, ν8, ν3, and ν6, respectively. On that basis, a set of 133 vibrational, rotational, centrifugal distortion and resonance interaction parameters was obtained from the weighted fit. They reproduce values of 3920 initial "experimental" ro-vibrational energy levels (positions of about 12 200 experimentally recorded and assigned transitions) with the rms error drms=2.3×10-4cm-1.

Original languageEnglish
Pages (from-to)14-28
Number of pages15
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume180
DOIs
Publication statusPublished - 1 Sep 2016

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polyatomic molecules
Hamiltonians
Molecules
Vibrational spectra
Electron energy levels
interactions
vibrational spectra
quantum numbers
energy levels

Keywords

  • CH2=CD2
  • High-resolution spectra
  • Spectroscopic parameters

ASJC Scopus subject areas

  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Radiation

Cite this

@article{5744e1e11ddf4c55be1d7207436e7246,
title = "Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data: Set of strongly interacting Bands ν10(B1), ν7(B2), ν4(A2), ν8(B2), ν3(A1)and ν6(B1) of CH2=CD2",
abstract = "The highly accurate (experimental accuracy in line positions ~(1-3)×10-4cm-1) FTIR ro-vibrational spectra of CH2=CD2in the region of 600-1300 cm-1, where the fundamental bands ν10, ν7, ν4, ν8, ν3, and ν6are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν10, ν7, ν8, ν3and ν6; transitions belonging to the ν4band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum numbers Jmax./Kamax. equal to 31/20, 46/18, 33/11, 50/26, 44/20 and 42/21 for the bands ν10, ν7, ν4, ν8, ν3, and ν6, respectively. On that basis, a set of 133 vibrational, rotational, centrifugal distortion and resonance interaction parameters was obtained from the weighted fit. They reproduce values of 3920 initial {"}experimental{"} ro-vibrational energy levels (positions of about 12 200 experimentally recorded and assigned transitions) with the rms error drms=2.3×10-4cm-1.",
keywords = "CH2=CD2, High-resolution spectra, Spectroscopic parameters",
author = "Ulenikov, {O. N.} and Gromova, {O. V.} and Bekhtereva, {E. S.} and Berezkin, {K. B.} and Kashirina, {N. V.} and Tan, {T. L.} and C. Sydow and C. Maul and S. Bauerecker",
year = "2016",
month = "9",
day = "1",
doi = "10.1016/j.jqsrt.2016.04.001",
language = "English",
volume = "180",
pages = "14--28",
journal = "Journal of Quantitative Spectroscopy and Radiative Transfer",
issn = "0022-4073",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data

T2 - Set of strongly interacting Bands ν10(B1), ν7(B2), ν4(A2), ν8(B2), ν3(A1)and ν6(B1) of CH2=CD2

AU - Ulenikov, O. N.

AU - Gromova, O. V.

AU - Bekhtereva, E. S.

AU - Berezkin, K. B.

AU - Kashirina, N. V.

AU - Tan, T. L.

AU - Sydow, C.

AU - Maul, C.

AU - Bauerecker, S.

PY - 2016/9/1

Y1 - 2016/9/1

N2 - The highly accurate (experimental accuracy in line positions ~(1-3)×10-4cm-1) FTIR ro-vibrational spectra of CH2=CD2in the region of 600-1300 cm-1, where the fundamental bands ν10, ν7, ν4, ν8, ν3, and ν6are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν10, ν7, ν8, ν3and ν6; transitions belonging to the ν4band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum numbers Jmax./Kamax. equal to 31/20, 46/18, 33/11, 50/26, 44/20 and 42/21 for the bands ν10, ν7, ν4, ν8, ν3, and ν6, respectively. On that basis, a set of 133 vibrational, rotational, centrifugal distortion and resonance interaction parameters was obtained from the weighted fit. They reproduce values of 3920 initial "experimental" ro-vibrational energy levels (positions of about 12 200 experimentally recorded and assigned transitions) with the rms error drms=2.3×10-4cm-1.

AB - The highly accurate (experimental accuracy in line positions ~(1-3)×10-4cm-1) FTIR ro-vibrational spectra of CH2=CD2in the region of 600-1300 cm-1, where the fundamental bands ν10, ν7, ν4, ν8, ν3, and ν6are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν10, ν7, ν8, ν3and ν6; transitions belonging to the ν4band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum numbers Jmax./Kamax. equal to 31/20, 46/18, 33/11, 50/26, 44/20 and 42/21 for the bands ν10, ν7, ν4, ν8, ν3, and ν6, respectively. On that basis, a set of 133 vibrational, rotational, centrifugal distortion and resonance interaction parameters was obtained from the weighted fit. They reproduce values of 3920 initial "experimental" ro-vibrational energy levels (positions of about 12 200 experimentally recorded and assigned transitions) with the rms error drms=2.3×10-4cm-1.

KW - CH2=CD2

KW - High-resolution spectra

KW - Spectroscopic parameters

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U2 - 10.1016/j.jqsrt.2016.04.001

DO - 10.1016/j.jqsrt.2016.04.001

M3 - Article

VL - 180

SP - 14

EP - 28

JO - Journal of Quantitative Spectroscopy and Radiative Transfer

JF - Journal of Quantitative Spectroscopy and Radiative Transfer

SN - 0022-4073

ER -