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Orient, O. J.; Chutjian, A.; Murad, Edmond

doi:10.1103/physrevlett.65.2359

Cited by 28 publications

(13 citation statements)

References 16 publications

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“…10 The electronically excited OH is apparently formed through high-lying conical intersections in the potential energy surfaces of the four-atom complex. 12 The surfaces involved in Reactions (1)(2) are part of a large manifold of electronic states which give rise to the products of Reaction (4).…”

Section: π)mentioning

confidence: 99%

“…Collisions of O( 3 P) with H 2 O(X, 1 A 1 ) give rise to spectral radiation observed from the long wave infrared (~20-10 µ) [1][2][3] , through the infrared (10-1 µ) [1][2][3][4][5][6][7][8][9] and up to the vacuum ultraviolet (~0.25 µ), [10][11][12] depending on the relative collision energy. These emissions are important to characterize because they can be a significant background noise source for telescopes mounted on spacecraft in low-Earth-orbit or LEO.…”

Section: Introductionmentioning

confidence: 99%

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Potential Surfaces and Dynamics of the O(3P) + H2O(X1A1) yields OH(X2Pi) + OH(X2Pi) Reaction

Braunstein¹,

Panfili²,

Shroll³

et al. 2004

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We present global potential energy surfaces for the three lowest triplet states in O( 3 P Π) reaction using these surfaces. The surfaces are spline-based fits of ~20,000 fixed geometry ab-initio calculations at the CASSCF+MP2 level with a O(4s3p2d1f)/H(3s2p) one electron basis set. Computed rate constants compare well to measurements in the 1,000-2,500 K range using these surfaces. We also compute the total, rovibrationally resolved, and differential angular cross sections at fixed collision velocities from near threshold at ~4 km s -1 (16.9 kcal mol -1 collision energy) to 11 km s -1 (122.5 kcal mol -1 collision energy), and we compare these computed cross sections to available space-based and laboratory data. A major finding of the present work is that above ~40 kcal mol -1 collision energy ro-vibrationally excited OH(X 2 Π) products are a significant and perhaps dominant contributor to the observed 1-5 µ spectral emission from O( 3 P) + H 2 O(X 1 A 1 ) collisions. Another important result is that OH(X 2 Π) products are formed in two distinct ro-vibrational distributions.)The 'active' OH products are formed with the reagent O-atom, and their ro-vibrational distributions are extremely hot. The remaining 'spectator' OH is relatively ro-vibrationally cold.For the active OH, rotational energy is dominant at all collision velocities, but the opposite holds for the spectator OH. Summed over both OH products, below ~50 kcal mol -1 collision energy, vibration dominates the OH internal energy, and above ~50 kcal mol -1 rotation is greater than vibrational energy. As the collision energy increases, energy is diverted from vibration to mostly translational energy. We note that the present fitted surfaces can also be used to investigate direct We present global potential energy surfaces for the three lowest triplet states in O(3P) + H2O(X1A1) collisions and present results of classical dynamics calculations on the O(3P) + H2O(X1A1) OH(X2) + OH(X2) reaction using these surfaces. The surfaces are spline-based fits of 20,000 fixed geometry ab-initio calculations at the CASSCF+MP2 level with a O(4s3p2d1f)/H(3s2p) one electron basis set. Computed rate constants compare well to measurements in the 1,000-2,500 K range using these surfaces. We also compute the total, ro-vibrationally resolved, and differential angular cross sections at fixed collision velocities from near threshold at ~4 km s-1 (16.9 kcal mol-1 collision energy) to 11 km s-1 (122.5 kcal mol-1 collision energy), and we compare these computed cross sections to available space-based and laboratory data. A major finding of the present work is that above ~40 kcal mol-1 collision energy ro-vibrationally excited OH(X2) products are a significant and perhaps dominant contributor to the observed 1-5  spectral emission from O(3P) + H2O(X1A1) collisions. Another important result is that OH(X2) products are formed in two distinct ro-vibrational distributions. The 'active' OH products are formed with the reagent O-ato...

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Section: π)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Potential Surfaces and Dynamics of the O(3P) + H2O(X1A1) yields OH(X2Pi) + OH(X2Pi) Reaction

Braunstein¹,

Panfili²,

Shroll³

et al. 2004

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“…Conventional "plasma-asher" sources of atomic oxygen attain energies of about 0.2 eV [16], whereas energies of several eV or greater are required for the chemilurninescence and many beam-beam reaction channels to open [15,17].…”

Section: Experimental Arrangementmentioning

confidence: 99%

“…A new technique had to be developed which would not only access high 0-atom energies, but also provide a narrow energy width, specific quantum state, and known beam purity [15,17]. A schematic diagram of the 0-atom source that was developed is given in Fig.…”

Section: Experimental Arrangementmentioning

confidence: 99%

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Recombination of 5-eV O(3P) atoms with surface-adsorbed NO: Spectra and their dependence on surface material and temperature

et al. 1992

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Recombination spectra are measured in the wavelength range 300 -850 nm resulting from collisions of 5-eV 0('P) atoms with NO adsorbed on MgF2, Ni, and Ti surfaces. The dependence of the chemiluminescence intensity on surface temperature (240-340 K) is measured, and activation energies for desorption of the physisorbed NO obtained. Activation energies as a function of wavelength for each material are also reported. It is found that, with minor variations, the recombination spectra are similar for the three surfaces, and that the emitter is very likely electronically excited NO2. All three materials exhibit a greater tendency to emit at the lower temperatures. MgFz has the greatest tendency to chemiluminesce, followed by Ni then Ti. Also, the activation energies for NO desorption are similar for the surfaces, and are independent of emission wavelength. The results are interpreted as a single mechanism of removal, with increasing T, of physisorbed NO from saturated surfaces of different coverage.PACS number(s): 79.20.Nc, 68.10.Jy

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A detailed kinetic submechanism for OH∗ chemiluminescence in hydrogen combustion revisited. Part 2

Sharipov,

Loukhovitski,

Pelevkin

et al. 2024

Combustion and Flame

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Reaction and electronic excitation in crossed-beams collisions of low-energy O(3P) atoms withH2

Cited by 28 publications

References 16 publications

Potential Surfaces and Dynamics of the O(3P) + H2O(X1A1) yields OH(X2Pi) + OH(X2Pi) Reaction

Potential Surfaces and Dynamics of the O(3P) + H2O(X1A1) yields OH(X2Pi) + OH(X2Pi) Reaction

Recombination of 5-eV O(3P) atoms with surface-adsorbed NO: Spectra and their dependence on surface material and temperature

A detailed kinetic submechanism for OH∗ chemiluminescence in hydrogen combustion revisited. Part 2

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