High-resolution near infrared spactroscopy and vibrational dynamics of dideuteromethane (CHD)

O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, M. Quack

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

We report the infrared spectrum of CH2D2 measured in the range from 2800 to 6600 cm-1 with the Zurich high- resolution Fourier transform interferometer Bruker IFS 125 prototype (ZP 2001, with instrumental bandwidth less than 10-3 cm-1) at 78 K in a collisional enclosive flow cooling cell used in the static mode. Precise experimental values (with uncertainties between 0.0001 and 0.001 cm -1) were obtained for the band centers by specific assignment of transitions to the J = 0 level of 71 vibrational levels. In combination with 22 previously known band centers, these new results were used as the initial information for the determination of the harmonic frequencies, force constant parameters Fij, anharmonic coefficients, and vibrational resonance interaction parameters. A set of 47 fitted parameters for an effective Hamiltonian reproduces the vibrational level structure of the ch 22ij molecule up to 6600 cm-1 with a root-mean-square deviation drms = 0.67 cm-1. The results are discussed in relation to the multidimensional potential hypersurface of methane and its vibrational dynamics.

Original languageEnglish
Pages (from-to)2218-2231
Number of pages14
JournalJournal of Physical Chemistry A
Volume113
Issue number10
DOIs
Publication statusPublished - 12 Mar 2009

Fingerprint

Hamiltonians
Methane
Interferometers
Fourier transforms
Cooling
Infrared radiation
Bandwidth
Molecules
high resolution
infrared spectra
methane
interferometers
prototypes
bandwidth
deviation
harmonics
coefficients
cells
Uncertainty
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

High-resolution near infrared spactroscopy and vibrational dynamics of dideuteromethane (CHD). / Ulenikov, O. N.; Bekhtereva, E. S.; Albert, S.; Bauerecker, S.; Hollenstein, H.; Quack, M.

In: Journal of Physical Chemistry A, Vol. 113, No. 10, 12.03.2009, p. 2218-2231.

Research output: Contribution to journalArticle

Ulenikov, O. N. ; Bekhtereva, E. S. ; Albert, S. ; Bauerecker, S. ; Hollenstein, H. ; Quack, M. / High-resolution near infrared spactroscopy and vibrational dynamics of dideuteromethane (CHD). In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 10. pp. 2218-2231.
@article{18e4dc5a59564d5b8a80deef8fa86bb5,
title = "High-resolution near infrared spactroscopy and vibrational dynamics of dideuteromethane (CHD)",
abstract = "We report the infrared spectrum of CH2D2 measured in the range from 2800 to 6600 cm-1 with the Zurich high- resolution Fourier transform interferometer Bruker IFS 125 prototype (ZP 2001, with instrumental bandwidth less than 10-3 cm-1) at 78 K in a collisional enclosive flow cooling cell used in the static mode. Precise experimental values (with uncertainties between 0.0001 and 0.001 cm -1) were obtained for the band centers by specific assignment of transitions to the J = 0 level of 71 vibrational levels. In combination with 22 previously known band centers, these new results were used as the initial information for the determination of the harmonic frequencies, force constant parameters Fij, anharmonic coefficients, and vibrational resonance interaction parameters. A set of 47 fitted parameters for an effective Hamiltonian reproduces the vibrational level structure of the ch 22ij molecule up to 6600 cm-1 with a root-mean-square deviation drms = 0.67 cm-1. The results are discussed in relation to the multidimensional potential hypersurface of methane and its vibrational dynamics.",
author = "Ulenikov, {O. N.} and Bekhtereva, {E. S.} and S. Albert and S. Bauerecker and H. Hollenstein and M. Quack",
year = "2009",
month = "3",
day = "12",
doi = "10.1021/jp809839t",
language = "English",
volume = "113",
pages = "2218--2231",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "10",

}

TY - JOUR

T1 - High-resolution near infrared spactroscopy and vibrational dynamics of dideuteromethane (CHD)

AU - Ulenikov, O. N.

AU - Bekhtereva, E. S.

AU - Albert, S.

AU - Bauerecker, S.

AU - Hollenstein, H.

AU - Quack, M.

PY - 2009/3/12

Y1 - 2009/3/12

N2 - We report the infrared spectrum of CH2D2 measured in the range from 2800 to 6600 cm-1 with the Zurich high- resolution Fourier transform interferometer Bruker IFS 125 prototype (ZP 2001, with instrumental bandwidth less than 10-3 cm-1) at 78 K in a collisional enclosive flow cooling cell used in the static mode. Precise experimental values (with uncertainties between 0.0001 and 0.001 cm -1) were obtained for the band centers by specific assignment of transitions to the J = 0 level of 71 vibrational levels. In combination with 22 previously known band centers, these new results were used as the initial information for the determination of the harmonic frequencies, force constant parameters Fij, anharmonic coefficients, and vibrational resonance interaction parameters. A set of 47 fitted parameters for an effective Hamiltonian reproduces the vibrational level structure of the ch 22ij molecule up to 6600 cm-1 with a root-mean-square deviation drms = 0.67 cm-1. The results are discussed in relation to the multidimensional potential hypersurface of methane and its vibrational dynamics.

AB - We report the infrared spectrum of CH2D2 measured in the range from 2800 to 6600 cm-1 with the Zurich high- resolution Fourier transform interferometer Bruker IFS 125 prototype (ZP 2001, with instrumental bandwidth less than 10-3 cm-1) at 78 K in a collisional enclosive flow cooling cell used in the static mode. Precise experimental values (with uncertainties between 0.0001 and 0.001 cm -1) were obtained for the band centers by specific assignment of transitions to the J = 0 level of 71 vibrational levels. In combination with 22 previously known band centers, these new results were used as the initial information for the determination of the harmonic frequencies, force constant parameters Fij, anharmonic coefficients, and vibrational resonance interaction parameters. A set of 47 fitted parameters for an effective Hamiltonian reproduces the vibrational level structure of the ch 22ij molecule up to 6600 cm-1 with a root-mean-square deviation drms = 0.67 cm-1. The results are discussed in relation to the multidimensional potential hypersurface of methane and its vibrational dynamics.

UR - http://www.scopus.com/inward/record.url?scp=63849160626&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=63849160626&partnerID=8YFLogxK

U2 - 10.1021/jp809839t

DO - 10.1021/jp809839t

M3 - Article

VL - 113

SP - 2218

EP - 2231

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 10

ER -