Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Grein, Friedrich

doi:10.1016/j.chemphys.2009.03.021

Cited by 14 publications

(10 citation statements)

References 22 publications

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“…Ab initio methods give somewhat different results for ΔE: 2.82 eV (SA-MCSCF), 3.23 eV (MRMP/MCQDPT2). The obtained values of 3.15 eV (BPW91) and 3.23 eV (MRMP/ MCQDPT2) well agree with a value of 3.19 eV calculated by Grein using the CCSD(T) method[18] …”

supporting

confidence: 82%

“…Quite recently, in 2008-2009, high-precision calculations of the geometric and spectral characteristics of the ground and first excited states of OSeO selenium dioxide were performed by DFT/B3PW91/6-311+G(3df ), CCSD(T)/6-311+G(3df ), and MRCI/TZVPP methods [18], and also of SeO n structures (n = 1-5) at the DFT level [28,29] with seven different functionals in the DZP++ basis set [19]. The bond lengths predicted in this work by the DFT/B3P86 method for selenium dioxide are well consistent with the experimental results, while the dissociation energy of OSeO was well reproduced by the BPW91 exchange correlation functional.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…In peroxo-Se(O 2 ) (C 2v ) and SeOO (C s ) selenium superoxocomplex, the oxygen molecule partially retains its properties, therefore, in the calculations, it is essential to reproduce the dissociation energy of the O-O bond, О 2 electron affinity, and the vibrational frequency of the O-O bond. A similar basis set (6-311+G(3df )) and the DFT method were used in [18] to describe the excited states.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…Using DFT and ab initio methods, Grein [18] theoretically calculated the geometric structure, vertical and adiabatic excitation energies, and fundamental vibrational frequencies for 20 excited states of SeO 2 dioxide and ground states of Orenburg State University; kobzevdi@mail.ru. Translated from Zhurnal Strukturnoi Khimii, Vol.…”

Section: Introductionmentioning

confidence: 99%

“…The properties of SeO 2 selenium dioxide in the gas phase and inert matrices were studied experimentally in [10][11][12][13][14][15][16][17][18][19]. The studies on the geometric structures of selenium oxygen clusters are presented in [20][21][22][23][24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

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A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

et al. 2012

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DFT, SA-MCSCF, and MRMP/MCQDPT2 methods in the 6-311++G(2d) basis set are employed to consider the features of the formation reaction of key intermediates (SeOO, Se(O 2 )) and photochemical dissociation of selenium dioxide with the formation of singlet oxygen. The cross-sections of potential energy surfaces of SeO 2 , Se(O 2 ), and SeOO are constructed and the terms of their ground and excited states are analyzed at the SeOO dissociation limit with regard to spin-orbital interaction. Possible formation channels of 1 О 2 ( 1 Δ g , 1 ) g + ∑ reactive oxygen species during the decay of the excited states of selenium oxocomplexes are revealed. The effect of the spin-orbit interaction on the character of electronic spectrum transitions and zero field splitting in oxygen is estimated.

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supporting

confidence: 82%

Section: Calculation Methodsmentioning

confidence: 99%

Section: Calculation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

et al. 2012

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Theoretical Aspects of Organoselenium Chemistry

Sunoj

2011

Patai's Chemistry of Functional Groups

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The chapter offers an overview of the applications of theoretical methods in the area of organoselenium chemistry. In recent years, the availability of reliable basis sets and computational methods, especially the emergence of density functional methods, have enabled studies on increasingly complex chemical problems. A plethora of such problems in organoselenium chemistry and interesting insights on structure, properties, and reactions derived by using computational methods constitute the contents of this chapter. The types of situations described range from exotic briefly lived intermediates to structural and electronic features of stable and crystalline molecules. Properties such as nuclear magnetic resonance chemical shift and the comparison between computed and experimental quantities have been provided extensively. A number of reactions of selenium compounds with emphasis on biologically significant reactions have been highlighted. In particular, computational studies on glutathione peroxidate activity of selenium compounds have been elaborated. The electronic origins of inter‐ and intra‐molecular nonbonding interactions in organoselenium compounds and an illustration of how theoretical methods have been vital in quantifying such weak interactions have been provided.

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Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Cited by 14 publications

References 22 publications

A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

Theoretical Aspects of Organoselenium Chemistry

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