The infrared spectrum of bound state oxygen dimers in the gas phase

Long, Charles A.; Ewing, George E.

doi:10.1016/0009-2614(71)85036-4

Cited by 48 publications

(25 citation statements)

References 25 publications

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“…CIA in oxygen has been studied previously in this laboratory as well as by others [2][3][4][5][6][7][8][9]. Since our previous investigation, a number of improvements have been made in our experimental apparatus, including an extension of the temperature range.…”

Section: Introductionmentioning

confidence: 95%

Infrared spectrum of the continuum and dimer absorption in the vicinity of the O2 vibrational fundamental in O2/CO2 mixtures

Baranov

Lafferty

Fraser

2004

Journal of Molecular Spectroscopy

100

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Section: Introductionmentioning

confidence: 95%

Infrared spectrum of the continuum and dimer absorption in the vicinity of the O2 vibrational fundamental in O2/CO2 mixtures

Baranov

Lafferty

Fraser

2004

Journal of Molecular Spectroscopy

100

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“…18 Since the absorption coefficient in this band varies proportionally to the square of the pressure, both features could be assigned to the dimerization of oxygen molecules. 19 Two kinds of dimerization were postulated, namely, the formation of long-living bound molecules and transient pairs of molecules formed during collision.…”

Section: Introductionmentioning

confidence: 99%

“…19 Two kinds of dimerization were postulated, namely, the formation of long-living bound molecules and transient pairs of molecules formed during collision. 18 In their interpretation of the infrared and optical absorption spectra, Long and Ewing also suggested a floppy structure for the O 4 molecule, intermediate between the extreme cases of freely rotating and rigidly locked dimers. 18 In a later investigation of gaseous oxygen by quantum interference scattering, Aquilanti et al further analyzed the rotational and vibrational fine-structure of dimerized molecules.…”

Section: Introductionmentioning

confidence: 99%

“…18 In their interpretation of the infrared and optical absorption spectra, Long and Ewing also suggested a floppy structure for the O 4 molecule, intermediate between the extreme cases of freely rotating and rigidly locked dimers. 18 In a later investigation of gaseous oxygen by quantum interference scattering, Aquilanti et al further analyzed the rotational and vibrational fine-structure of dimerized molecules. 16 This investigation gave access to the binding energy of the O 4 molecule and showed its dependence on the relative structural arrangement of the two oxygen molecules.…”

Section: Introductionmentioning

confidence: 99%

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Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

Oda

Pasquarello

2004

Phys. Rev. B

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We perform first-principles molecular dynamics of liquid oxygen in which the magnetic structure evolves according to a generalized density-functional scheme allowing for noncollinear spin configurations. We investigate both structural correlations between the orientations of the molecular axes and magnetic correlations between the orientations of the molecular magnetic moments, demonstrating a clear relation between the local molecular configuration and the relative magnetic arrangement. The nuclear structure factor obtained from the simulation is found to agree well with the experimental one. The calculated magnetic structure factor shows antiferromagnetic correlations between molecules in the first shell, in accord with spin-polarized neutron scattering measurements. We observe the formation of dynamically coupled molecules, known as O 4 units, in which the molecular moments are aligned in an antiferromagnetic fashion. An analysis based on the life time of such units, revealed that in most cases the O 4 units occur as transient configurations during collisions. However, we also observed a small fraction of O 4 units surviving for relatively long periods. To account for electronic excitations which are missed in our density-functional scheme, we complement our description with a mean field model for the thermal fluctuations of the magnetic structure. The combined scheme is found to improve the description of the magnetic neutron structure factor and allows us to study the dependence of the magnetic susceptibility on temperature.

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“…In gas and liquid phases, the role of vdW forces between molecules has been frequently discussed so far. [15,16) Theoretically, intermolecular interactions have been treated by using a quantum chemistry method [17][18][19] and molecular dynamics techniques. [20,21) In the former, the complete-active-space self-consistent field (CASSCF) level of theory is most reliable, but its application is limited to small systems.…”

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confidence: 99%

Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules

Obata,

Nakamura,

Hamada

et al. 2013

Preprint

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We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF improves the equilibrium distance and binding energy. In particular, one type of vdW-DF can describe such systems reasonably well. The van der Waals interaction has been confirmed to have an energy comparable to the magnetic one, while emerging at a distance rather longer than the latter.

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The infrared spectrum of bound state oxygen dimers in the gas phase

Cited by 48 publications

References 25 publications

Infrared spectrum of the continuum and dimer absorption in the vicinity of the O2 vibrational fundamental in O2/CO2 mixtures

Infrared spectrum of the continuum and dimer absorption in the vicinity of the O2 vibrational fundamental in O2/CO2 mixtures

Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules

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