Fourier Transform Spectroscopy of the O2 Herzberg Bands

Mérienne, M.-F.; Jenouvrier, A.; Coquart, B.; Carleer, Michel; Fally, Sophie; Colin, Réginald; Vandaele, Ann Carine; Hermans, Christian

doi:10.1006/jmsp.2000.8126

Cited by 23 publications

(24 citation statements)

References 36 publications

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“…As part of an extensive study concerning molecular oxygen (23)(24)(25)(26), the oxygen spectrum is examined in the UV region at low resolution (2 cm Ϫ1 ). The study of its pressure dependence has led to the separation of the different components, i.e., the O 2 Herzberg bands, the Herzberg continuum, and the Wulf bands.…”

Section: Discussionmentioning

confidence: 99%

“…It then convolves this spectrum with the instrumental effects (truncation, apodization, and field of view) in order to match as closely as possible the experimental data. In the present work, the line parameters were determined from our high-resolution study (24,25) and can be obtained upon request or by download from the IASB-BIRA website (http://www.oma.be/BIRA-IASB/Scientific/Topics/Lower/LaboBase/Laboratory.html).…”

Section: Separation Between Structured and Diffuse Bandsmentioning

confidence: 99%

“…For the excited state ( AЈ 3 ⌬ u ), the matrix elements of Hocking et al (39) were used with the revised constants of Jenouvrier et al (24). The relative intensities of the different vibrational bands were deduced from the experimental integrated cross sections, which have been determined from the Herzberg III system analysis (25).…”

Section: Modeling Of the Wulf Bandsmentioning

confidence: 99%

“…This study, which is part of a complete reinvestigation of the entire O 2 spectrum from the UV to the near-IR (23)(24)(25)(26), is based on low-resolution spectra recorded at atmospheric pressures in the UV region (33 000 -42 000 cm Ϫ1 ). The objective is to subtract the contribution of the discrete Herzberg bands and to determine the intensity of the collision-induced absorption bands up to the dissociation limit.…”

Section: Introductionmentioning

confidence: 99%

“…The objective is to subtract the contribution of the discrete Herzberg bands and to determine the intensity of the collision-induced absorption bands up to the dissociation limit. This will make use of the previous high-resolution rotational analysis of the Herzberg bands carried out by us (24,25). Cross sections for the O 2 -O 2 bands will be provided and the effect of foreign gases (N 2 , Ar) will be presented and interpreted.…”

Section: Introductionmentioning

confidence: 99%

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Fourier Transform Spectroscopy of the O2 Herzberg Bands. III. Absorption Cross Sections of the Collision-Induced Bands and of the Herzberg Continuum

Fally

Vandaele

Carleer

et al. 2000

Journal of Molecular Spectroscopy

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Absorption spectra of molecular oxygen were measured in the laboratory under temperature and pressure conditions prevailing in the Earth's atmosphere. Spectra of pure O 2 , O 2 ϩ N 2 , and O 2 ϩ Ar were recorded in the 41 700 to 33 000 cm Ϫ1 region (240 -300 nm) at a maximal optical path difference of 0.45 cm using a Fourier transform spectrometer and a multiple reflection gas cell. The different components of the spectra, namely the discrete bands of the three Herzberg systems, the Herzberg continuum, and the collision-induced diffuse Wulf bands, were separated. The contribution of the Herzberg bands was first subtracted using the line parameters determined previously [A. Jenouvrier, M.-F. Mérienne, B. Coquart, M. Carleer, S. Fally, A. C. Vandaele, C. Hermans, and R. Colin, J. Mol. Spectrosc. 198, 136 -162 (1999)] from high-resolution data. Spectra recorded at various pressures then made it possible to determine by linear regression the intensity of the Wulf bands and the Herzberg continuum. The characteristics of the Wulf bands have been investigated in details: vibrational analysis, pressure effect, foreign gas effect, and a simulated spectrum are reported. The Herzberg continuum cross section is determined below the dissociation limit. A comparison with literature data is given. The new O 2 absorption cross sections and O 2 -O 2 collision-induced absorption cross sections are useful in connection with atmospheric measurements of ozone and other trace gases in the UV spectral region.

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Section: Discussionmentioning

confidence: 99%

Section: Separation Between Structured and Diffuse Bandsmentioning

confidence: 99%

Section: Modeling Of the Wulf Bandsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Fourier Transform Spectroscopy of the O2 Herzberg Bands. III. Absorption Cross Sections of the Collision-Induced Bands and of the Herzberg Continuum

Fally

Vandaele

Carleer

et al. 2000

Journal of Molecular Spectroscopy

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Dioxygen spectra and bioactivation

Minaev

Murugan

Ågren

2013

Int J of Quantum Chemistry

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Intensities of spin-forbidden transitions in electronic absorption and emission spectra of molecular oxygen are analyzed in order to understand the key mechanisms of spinstates mixing induced by spin-orbit coupling (SOC) and the ways to overcome spin prohibition for various photophysical and biochemical processes. Multireference configuration interaction calculations with SOC account are used to generalize spin-selection rules for the oxygen atmospheric and Herzberg bands in free O 2 molecule and in collision complexes. Intensity enhancement of the atmosphericupon bimolecular collisions are compared with those for Herzberg III transitions A 0 3 D u / X 3 R À g . Electric quadrupole, dipole, and magnetic approximations are used for transition probability calculations. Intensity distribution in rotational lines is also considered. With this background, we propose some simple spin-selection rules for dioxygen activation in enzymatic reactions.

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Improved Data Set for the Herzberg Band Systems of 16O2

Mérienne

Jenouvrier

Coquart

et al. 2001

Journal of Molecular Spectroscopy

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In two recent papers (1, 2), results were given for the Herzberg band systems I, II, and III of 16 O 2 , recorded with a high-resolution Fourier transform spectrometer coupled to a long-path absorption cell. From a set of spectra obtained under various pressure and path conditions (Table 1 of 1), it was possible to extend the analyses of previous works (see 1 and references therein), to determine the oscillator strengths of the bands, and to calculate the transition moments (2) for the three transitions () corresponding to the Herzberg band systems.Since then, a reexamination of our spectra with the best S/N ratios showed us the presence of persistent lines, some of which could be assigned to the Herzberg bands. These lines are weak, but their contribution to the ultraviolet absorption cannot be neglected in atmospheric measurements involving long absorption paths. To improve the sensitivity of the detection of gas traces in the atmosphere by subtracting the contribution of the main constituents from the in-situ spectra, maximum information on the spectroscopy of these constituents is required. Therefore it is important to include the new data in the set already known for oxygen.Two spectra, obtained with 4096 cumulated scans (path of 402 m, and oxygen pressure of 250 Torr) and 5120 cumulated scans (path of 202 m, and oxygen pressure of 510 Torr), have been particularly revisited. The extrapolation of the line positions from the known data and the simultaneous examination of the two spectra allowed us to extend the analyses, generally at one or two unit higher rotational numbers in most of the branches; series of lines could be also assigned to branches ( Q R 33 , P Q 32 , Q R 23 , and Q R 13 ) observed for the first time in the A -X transition. As a whole, 491 new observed lines have been identified and 786 new rotational transitions have been assigned; nevertheless, about 250 remaining lines spread over the whole region (240-300 nm) of the spectrum could not be combined with the known transitions of 16 O 2 . Their positions and their intensities have been carefully recapitulated since these lines also contribute to the atmospheric absorption.The list of the wavenumbers and intensities for all the assigned lines of oxygen in the Herzberg band region together with the unidentified lines can be obtained in this journal's electronic data depository, available on the World Wide Web. Additional tables are given for the molecular parameters of the A, c, and A states calculated by fitting all the lines in the bands of the three transitions (A-X , c-X , A -X , respectively), and for the transition moments. They are essential to the calculation of simulated oxygen spectra at different pressures.

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Fourier Transform Spectroscopy of the O2 Herzberg Bands

Cited by 23 publications

References 36 publications

Fourier Transform Spectroscopy of the O2 Herzberg Bands. III. Absorption Cross Sections of the Collision-Induced Bands and of the Herzberg Continuum

Fourier Transform Spectroscopy of the O2 Herzberg Bands. III. Absorption Cross Sections of the Collision-Induced Bands and of the Herzberg Continuum

Dioxygen spectra and bioactivation

Improved Data Set for the Herzberg Band Systems of 16O2

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