High-resolution rovibrational analysis of vibrational states of A2 symmetry of the dideuterated methane CH2D2

The levels v5 and v7 + v 9

O. N. Ulenikov, E. S. Bekhtereva, S. V. Grebneva, H. Hollenstein, M. Quack

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

The infrared spectrum of the CH2D2 molecule has been measured in the region 900-1500 cm-1 on a Bomem DA002 Fourier transform spectrometer with a resolution of 0.0024 cm-1 (FWHM, unapodized). Transitions belonging to the hot bands 7 + 9- 7, 7 + 9- 9, 5 + 7-5, and 5 + 9-5 were extracted from the recorded spectra to determine the rovibrational energies of the A2 symmetry vibrational states (v7 = v9 = 1) at 2329.698 cm-1 and (v5 = 1) at 1331.409 cm-1. Vibrational energies as well as rotational and centrifugal distortion parameters of the (v7 = v9=1) and (v5 = 1) states were determined that reproduce the experimental rovibrational energy levels of the (v7 = v9 = 1) and (v5 = 1) vibrational states with a drms deviation of 0.0017 and 0.0006 cm-1, respectively. The results are discussed in relation to the equilibrium structure of methane, which is redetermined here from the experimental data, and in relation to its potential hypersurface and anharmonic vibrational dynamics.

Original languageEnglish
Pages (from-to)3371-3386
Number of pages16
JournalMolecular Physics
Volume104
Issue number20-21
DOIs
Publication statusPublished - 1 Oct 2006

Fingerprint

Methane
Fourier Analysis
Full width at half maximum
varespladib methyl
vibrational states
Electron energy levels
Spectrometers
Fourier transforms
methane
Infrared radiation
Molecules
high resolution
symmetry
infrared spectra
energy levels
spectrometers
deviation
energy
molecules

Keywords

  • Dideuterated methane
  • Infrared spectroscopy
  • Isotopes
  • Methane structure
  • Rovibrational analysis
  • Vibrational states

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

High-resolution rovibrational analysis of vibrational states of A2 symmetry of the dideuterated methane CH2D2 : The levels v5 and v7 + v 9. / Ulenikov, O. N.; Bekhtereva, E. S.; Grebneva, S. V.; Hollenstein, H.; Quack, M.

In: Molecular Physics, Vol. 104, No. 20-21, 01.10.2006, p. 3371-3386.

Research output: Contribution to journalArticle

@article{ed8e6328666d46a99d75e7df159bc2a1,
title = "High-resolution rovibrational analysis of vibrational states of A2 symmetry of the dideuterated methane CH2D2: The levels v5 and v7 + v 9",
abstract = "The infrared spectrum of the CH2D2 molecule has been measured in the region 900-1500 cm-1 on a Bomem DA002 Fourier transform spectrometer with a resolution of 0.0024 cm-1 (FWHM, unapodized). Transitions belonging to the hot bands 7 + 9- 7, 7 + 9- 9, 5 + 7-5, and 5 + 9-5 were extracted from the recorded spectra to determine the rovibrational energies of the A2 symmetry vibrational states (v7 = v9 = 1) at 2329.698 cm-1 and (v5 = 1) at 1331.409 cm-1. Vibrational energies as well as rotational and centrifugal distortion parameters of the (v7 = v9=1) and (v5 = 1) states were determined that reproduce the experimental rovibrational energy levels of the (v7 = v9 = 1) and (v5 = 1) vibrational states with a drms deviation of 0.0017 and 0.0006 cm-1, respectively. The results are discussed in relation to the equilibrium structure of methane, which is redetermined here from the experimental data, and in relation to its potential hypersurface and anharmonic vibrational dynamics.",
keywords = "Dideuterated methane, Infrared spectroscopy, Isotopes, Methane structure, Rovibrational analysis, Vibrational states",
author = "Ulenikov, {O. N.} and Bekhtereva, {E. S.} and Grebneva, {S. V.} and H. Hollenstein and M. Quack",
year = "2006",
month = "10",
day = "1",
doi = "10.1080/00268970601051544",
language = "English",
volume = "104",
pages = "3371--3386",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "20-21",

}

TY - JOUR

T1 - High-resolution rovibrational analysis of vibrational states of A2 symmetry of the dideuterated methane CH2D2

T2 - The levels v5 and v7 + v 9

AU - Ulenikov, O. N.

AU - Bekhtereva, E. S.

AU - Grebneva, S. V.

AU - Hollenstein, H.

AU - Quack, M.

PY - 2006/10/1

Y1 - 2006/10/1

N2 - The infrared spectrum of the CH2D2 molecule has been measured in the region 900-1500 cm-1 on a Bomem DA002 Fourier transform spectrometer with a resolution of 0.0024 cm-1 (FWHM, unapodized). Transitions belonging to the hot bands 7 + 9- 7, 7 + 9- 9, 5 + 7-5, and 5 + 9-5 were extracted from the recorded spectra to determine the rovibrational energies of the A2 symmetry vibrational states (v7 = v9 = 1) at 2329.698 cm-1 and (v5 = 1) at 1331.409 cm-1. Vibrational energies as well as rotational and centrifugal distortion parameters of the (v7 = v9=1) and (v5 = 1) states were determined that reproduce the experimental rovibrational energy levels of the (v7 = v9 = 1) and (v5 = 1) vibrational states with a drms deviation of 0.0017 and 0.0006 cm-1, respectively. The results are discussed in relation to the equilibrium structure of methane, which is redetermined here from the experimental data, and in relation to its potential hypersurface and anharmonic vibrational dynamics.

AB - The infrared spectrum of the CH2D2 molecule has been measured in the region 900-1500 cm-1 on a Bomem DA002 Fourier transform spectrometer with a resolution of 0.0024 cm-1 (FWHM, unapodized). Transitions belonging to the hot bands 7 + 9- 7, 7 + 9- 9, 5 + 7-5, and 5 + 9-5 were extracted from the recorded spectra to determine the rovibrational energies of the A2 symmetry vibrational states (v7 = v9 = 1) at 2329.698 cm-1 and (v5 = 1) at 1331.409 cm-1. Vibrational energies as well as rotational and centrifugal distortion parameters of the (v7 = v9=1) and (v5 = 1) states were determined that reproduce the experimental rovibrational energy levels of the (v7 = v9 = 1) and (v5 = 1) vibrational states with a drms deviation of 0.0017 and 0.0006 cm-1, respectively. The results are discussed in relation to the equilibrium structure of methane, which is redetermined here from the experimental data, and in relation to its potential hypersurface and anharmonic vibrational dynamics.

KW - Dideuterated methane

KW - Infrared spectroscopy

KW - Isotopes

KW - Methane structure

KW - Rovibrational analysis

KW - Vibrational states

UR - http://www.scopus.com/inward/record.url?scp=34547759264&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34547759264&partnerID=8YFLogxK

U2 - 10.1080/00268970601051544

DO - 10.1080/00268970601051544

M3 - Article

VL - 104

SP - 3371

EP - 3386

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 20-21

ER -