Mass spectrometric studies at high temperatures — XXVI the sublimation of SeO2 and SeO3

Ficalora, P. J.; Thompson, James C.; Margrave, John L.

doi:10.1016/0022-1902(69)80295-2

Cited by 23 publications

(9 citation statements)

References 3 publications

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“…Barrow and Deutsch [12] given Rotational analysis of the A 3 R À -X 3 R À system of SeO. Ficalora et al [15] used mass spectrometric studies at high temperatures sublimation of SeO and SeO 3 . Brabson et al [16]obtained vibrational frequencies of Se x O y Molecules by Matrix Infrared Spectra and Density Functional Calculations.…”

Section: Introductionmentioning

confidence: 99%

“…Characters are depended by structures, so more and more experimental and theoretical researches on the geometrical structures of selenium Oxygen clusters are carried out [10][11][12][13][14][15][16]. Snodgrass et al [10,11] studied the geometry structures, adiabatic electron affinities, dissociation energies and vibrational frequencies about SeO and SeO 2 by applying the technique of negative ion photoelectron (photodetachment) spectroscopy to their negative ions.…”

Section: Introductionmentioning

confidence: 99%

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The selenium oxygen clusters SeOn (n=1–5) and their anions: Structures and electron affinities

Bai

2008

Journal of Molecular Structure: THEOCHEM

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a b s t r a c tThe molecular structures and electron affinities of the SeO n /SeO n À (n = 1-5) species were examined using hybrid Hartree-Fock/density functional theory(DFT). The basis set used in this work was of double-f plus polarization quality with additional diffuse s-and p-type functions, denoted DZP++. Seven different density functionals (B3LYP, BLYP, BHLYP, BP86, B3P86, BPW91, and B3PW91) were used in this work. The ground state structures of the SeO n (n = 1-5) was explored in this work. The SeO have a 3 Rg À ground state, the SeO 2 have an open C 2V (ozone-like) structure. For the SeO 3 , D 3h structure is turn to be ground state. The SeO 4 has C 2V (ozone-like) structure, and The SeO 5 has C 2 structure. The most reliable adiabatic electron affinities, obtained at the DZP++ BLYP and DZP++ BPW91 level of theory, are be1.38 or 1.40 eV (SeO), 1.87 or 1.89 eV (SeO 2 ), 3.28 or 3.23 eV (SeO 3 ), 4.98 or 4.79 eV (SeO 4 ), 6.15-6.12 eV (SeO 5 ). The BHLYP bond length of the SeO atom, SeO 2 molecules predicted by this work are in reasonable agreement with the experimental results. The dissociation energies predicted by the B3P86 method are the most reliable. For the vibrational frequencies of Selenium Oxygen, the B3LYP methods produce good predictions compared with the limited experiments.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The selenium oxygen clusters SeOn (n=1–5) and their anions: Structures and electron affinities

Bai

2008

Journal of Molecular Structure: THEOCHEM

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“…The first synthesis of selenium trioxide was reported in the last century1, 2 and the compound was studied later by Kempe 3. Since then, selenium trioxide has been studied by various experimental techniques,4–6 and also by mass spectrometry7, 8 in a few literature sources. Selenium trioxide is solid at ambient temperature and forms grey‐white crystals in the form of a tetramer (SeO 3 ) 4 9.…”

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confidence: 99%

Laser ablation synthesis of selenium superoxide anion SeO via selenium trioxide photolysis. Time‐of‐flight mass spectrometry and ab initio calculations

Alberti

Špalt

Peña‐Méndez

et al. 2005

Rapid Comm Mass Spectrometry

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Laser desorption/ionisation and laser ablation of solid selenium trioxide, as well as the gas-phase behaviour of selenium trioxide, were studied. Selenium trioxide undergoes photochemical decomposition and, from the mass spectra obtained by laser desorption/ionisation time-of-flight mass spectrometry (LDI-TOF-MS), the following species were identified: O-, O2-, O3-, SeO-, SeO2-, SeO3-, SeO4-, Se2O7-, Se3O11-, and Se4O14-. Formation of the selenium superoxide SeO4- anion is described in this work for the first time. In addition, low-abundance selenium species such as Se2O8H2-, Se3O11H-, and Se4O15H2- were also detected. The stoichiometry of all ions was confirmed via isotopic pattern modeling and/or post-source decay (PSD) analysis. Photolysis of selenium trioxide leads partly to ozone formation. It was found that the most likely mechanisms of selenium superoxide formation are oxidation of selenium trioxide with ozone and/or reactive oxygen radicals, or photolysis of selenium trioxide tetramer (SeO3)4. Therefore, ab initio calculations were performed to support the mass spectrometric evidence and to suggest probable geometries for selenium superoxide anion SeO4- and diselenium superoxide anion Se2O7-, as well as to provide insight into and/or predict possible formation pathways. It has been found that both cyclic and non-cyclic peroxide structures of SeO4- and Se2O7- ions are possible. In addition, the SeO4 structure was also calculated guided by thermodynamic considerations using Gaussian-2 methodology, and the inferred stability of the SeO4 neutral molecule was supported by ab initio calculations.

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“…148 The mean Se-O distances are 1.55Å for nonbridging oxygen and 1.77Å for bridging oxygen. Electron diffraction 149 and mass spectrometry 144 of the vapor indicates that there is appreciable dissociation to the monomer at 120…”

Section: Selenium Trioxidementioning

confidence: 99%

Selenium: Inorganic ChemistryBased in part on the article Selenium: Inorganic Chemistry by Bernt Krebs, Stefan Bonmann, & Illenora Eidenschink which appeared in theEncyclopedia of Inorganic Chemistry, First Edition.

Atwood

2005

Encyclopedia of Inorganic Chemistry

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Selenium is the first member of the group 16 elements O, S, Se, Te, and Po that shows some metallic character. The increasing metallic character in the series O, S, Se, Te, Po is reflected also in the lower electronegativity, in the less acid character of the oxides, and in the lower stability of the oxidation number +VI for selenium compared to sulfur. There is a large variety of compounds of SeII, SeIV, and SeVI with the electronegative elements N, O, F, Cl, and Br. Thus, there are six general types of compounds, and these will comprise the main sections in the article. They are cations, halides, oxides, haloselenates, oxohaloselenates, and the related compounds that form when both selenium and nitrogen are present in the molecule.

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Mass spectrometric studies at high temperatures — XXVI the sublimation of SeO2 and SeO3

Cited by 23 publications

References 3 publications

The selenium oxygen clusters SeOn (n=1–5) and their anions: Structures and electron affinities

The selenium oxygen clusters SeOn (n=1–5) and their anions: Structures and electron affinities

Laser ablation synthesis of selenium superoxide anion SeO via selenium trioxide photolysis. Time‐of‐flight mass spectrometry and ab initio calculations

Selenium: Inorganic ChemistryBased in part on the article Selenium: Inorganic Chemistry by Bernt Krebs, Stefan Bonmann, & Illenora Eidenschink which appeared in theEncyclopedia of Inorganic Chemistry, First Edition.

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