Density matrix treatment of BO<sub>2</sub>and CO<sub>2</sub>

Cabus, S.; Gollisch, H.

doi:10.1088/0022-3700/15/8/001

Cited by 5 publications

(1 citation statement)

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“…Serebrennikov [6] trapped the BO2 radicals in Kr and Ar matrices and obtained the infrared spectra. There have also been several theoretical studies [13][14][15][16] of the BO 2 molecule. Saraswathy et al [13] carried out configuration interaction (CI) calculations on the first three doublet states of BOz, and predicted the position of the C 2~]; state, while Csaszar et al [16] calculated the potential curves of the lowest states at the CI level.…”

Section: Introductionmentioning

confidence: 99%

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX²Π_gground state of BO₂

Perić¹,

Bhanuprakash

Buenker

1988

Molecular Physics

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Bending potential curves are reported for the X 21-lg ground state of the symmetric BO2 molecule which have been computed at the MRD-CI leveltreatment, where the internuclear distance is kept fixed at its calculated equilibrium value of 1.265 A. Employing these data along with spin-orbit splitting results obtained to the first order in perturbation theory, vibronic energy levels have been computed and reasonably good quantitative agreement with available experimental data is noted.

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Section: Introductionmentioning

confidence: 99%

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX²Π_gground state of BO₂

Perić¹,

Bhanuprakash

Buenker

1988

Molecular Physics

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The System Boron-Oxygen

Heller

1986

B Boron Compounds

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earlier literature cited therein. All formulas including radicals are written according to IUPAC nomenclature [1). Boron Oxides The Boron Monoxide Radical, [BO)"The [BO)" radical is one of the fundamental species appearing as intermediates in oxidation reactions. Hot-pressed B4C was oxidized in wet nitrogen and/or wet air atmosphere at a water vapor pressure of 1.5 to 20 kPa and in dry air of 900 up to 1400·C. The oxidation of B 4 C by water vapor and dry air at 900·C results in a weight loss; hence, it is assumed that the formation of [BO]" (and/or HB02) seems to be the major reaction. The oxidation rate of B 4 C by water vapor at 900·C could be expressed by surface chemical reaction-controlled kinetics with an apparent activation energy of 200 kJ/mol [2).In the reaction of molecular oxygen with crystalline a-boron powder, oxygen atoms in concentrations exceeding the thermodynamical equilibrium value (above an inert surface) by four to seven orders of magnitude were observed. By the use of the resonance fluorescence of oxygen atoms between 350 and 1000 ·C, the proposed mechanism of the reaction is: ( Boron ignition and combustion with its surrounding atmosphere was studied by timeresolved emission spectroscopy in the range of 0.2 to 5.5 Ilm. In one experiment, boron powder was burned in an oxygen atmosphere with initiation by a pyrotechnic device. The energy transfer by the hot gases led to a glowing phase of the boron particles, which then changed to a high-temperature combustion and ended in a second glowing phase. The two glowing phases emitted continuous emission spectra, and the burning phase emitted the bands of [BO]" and [B02]". Another experimental setup was used to feed boron particles into a hot oxidizing atmosphere, which was provided by a propane-air flame. The reaction was observed by high-speed cinematography and time-resolved emission spectroscopy. The flame contained a small amount of background radiation, and the emitted bands Of [BO]

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Structural and spectroscopic study of neutral dioxides MO2 (M = B, Al, Ga, In, Tl)

Terzi

Hosni

Arfaoui

2022

Computational and Theoretical Chemistry

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Density matrix treatment of BO₂and CO₂

Cited by 5 publications

References 8 publications

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX²Π_gground state of BO₂

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX²Π_gground state of BO₂

The System Boron-Oxygen

Structural and spectroscopic study of neutral dioxides MO2 (M = B, Al, Ga, In, Tl)

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Density matrix treatment of BO2and CO2

Cited by 5 publications

References 8 publications

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX2Πgground state of BO2

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX2Πgground state of BO2

The System Boron-Oxygen

Structural and spectroscopic study of neutral dioxides MO2 (M = B, Al, Ga, In, Tl)

Contact Info

Product

Resources

About

Density matrix treatment of BO₂and CO₂

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX²Π_gground state of BO₂

Ab initioMRD-CI study of the Renner-Teller effect and spin-orbit coupling in theX²Π_gground state of BO₂