On spin-forbidden processes in the ultra-violet photodissociation of ozone

Zhu, Hai‐Liang; Qu, Zheng‐Wang; Tashiro, Megumi; Schinke, Reinhard

doi:10.1016/j.cplett.2003.11.095

Cited by 27 publications

(34 citation statements)

References 27 publications

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“…The electronic structure calculations are similar to those described by Qu et al, 11,12 Zhu et al, 21 and Baloïtcha and Balint-Kurti. 8 The internally contracted multireference configuration interaction method with single and double excitations ͑MRD-CI͒ is employed.…”

Section: Electronic Structure Calculations and Overview Of Potentsupporting

confidence: 68%

“…The subsequent CI calculations are carried out with 18 correlated valence electrons and 6 frozen-core electrons. In contrast with earlier calculations, 11,12,21 all configurations are included, i.e., no selection of the most important configurations according to a cutoff threshold is applied. The Davidson correction is used to approximately account for contributions of higher excitations and for size-extensive energies.…”

Section: Electronic Structure Calculations and Overview Of Potentmentioning

confidence: 99%

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Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Schinke

McBane

2010

The Journal of Chemical Physics

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The lowest five 1 AЈ states of ozone, involved in the photodissociation with UV light, are analyzed on the basis of multireference configuration interaction electronic structure calculations with emphasis on the various avoided crossings in different regions of coordinate space. Global diabatic potential energy surfaces are constructed for the lowest four states termed X, A, B, and R. In addition, the off-diagonal potentials that couple the initially excited state B with states R and A are constructed to reflect results from additional electronic structure calculations, including the calculation of nonadiabatic coupling matrix elements. The A/X and A/R couplings are also considered, although in a less ambitious manner. The photodissociation dynamics are studied by means of trajectory surface hopping ͑TSH͒ calculations with the branching ratio between the singlet, O͑ 1 D͒ +O 2 ͑ 1 ⌬ g ͒, and triplet, O͑ 3 P͒ +O 2 ͑ 3 ⌺ g − ͒, channels being the main focus. The semiclassical branching ratio agrees well with quantum mechanical results except for wavelengths close to the threshold of the singlet channel. The calculated O͑ 1 D͒ quantum yield is approximately 0.90-0.95 across the main part of the Hartley band, in good agreement with experimental data. TSH calculations including all four states show that transitions B → A are relatively unimportant and subsequent transitions A → X / R to the triplet channel are negligible.

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Section: Electronic Structure Calculations and Overview Of Potentsupporting

confidence: 68%

Section: Electronic Structure Calculations and Overview Of Potentmentioning

confidence: 99%

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Schinke

McBane

2010

The Journal of Chemical Physics

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“…which allows the 253.7 nm ultraviolet radiation to transmit through the cylindraceous container. The ultraviolet radiation of 253.7 nm wavelength was found to significantly enhance the radiolysis of ozone [13][14][15]. In the chitosan solution, the enhanced radiolysis of ozone by the 253.7 nm ultraviolet radiation can result in excessive hydroxyl radicals.…”

Section: Influence Of Different Cylindraceous Containers On Depolymermentioning

confidence: 97%

Influence of ultraviolet-irradiated oxygen on depolymerization of chitosan

Yao

Yuan-an

2009

Polymer Degradation and Stability

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“…13 In the past few years, our group began a comprehensive theoretical investigation of the photoabsorption spectrum of ozone. [14][15][16][17][18][19][20][21] To this end, new global potential energy surfaces ͑PESs͒ of the electronically excited states of ozone were calculated, all at the same ͑high͒ level of the electronic structure theory. Quantum mechanical absorption spectra for the new PESs have recently been reported for the uv Hartley and Huggins bands ͑3 1 AЈ electronic state͒ and for the weak subband of the Wulf band system associated with the 3 B 2 electronic state.…”

Section: Introductionmentioning

confidence: 99%

Absorption spectrum and assignment of the Chappuis band of ozone

Grebenshchikov

Schinke

et al. 2006

The Journal of Chemical Physics

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New global diabatic potential energy surfaces of the electronic states 1B1 and 1A2 of ozone and the non-adiabatic coupling surface between them are constructed from electronic structure calculations. These surfaces are used to study the visible photodissociation in the Chappuis band by means of quantum mechanical calculations. The calculated absorption spectrum and its absolute intensity are in good agreement with the experimental results. A vibrational assignment of the diffuse structures in the Chappuis band system is proposed on the basis of the nodal structures of the underlying resonance states.

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On spin-forbidden processes in the ultra-violet photodissociation of ozone

Cited by 27 publications

References 27 publications

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

Influence of ultraviolet-irradiated oxygen on depolymerization of chitosan

Absorption spectrum and assignment of the Chappuis band of ozone

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