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  • 1
    Electronic Resource
    Electronic Resource
    Interaction of oxygen with a Mo(111) surface
    Amsterdam : Elsevier
    Surface Science Letters 164 (1985), S. A723-A724 
    Details
    ISSN: 0167-2584
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0167-2584(85)90574-2
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  • 2
    Electronic Resource
    Electronic Resource
    Interaction of oxygen with a Mo(111) surface
    Amsterdam : Elsevier
    Surface Science 164 (1985), S. 196-208 
    Details
    ISSN: 0039-6028
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0039-6028(85)90707-1
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical study of the interaction of propylene and oxygen with the surface of transition metal oxides (1974)
    Springer
    Reaction kinetics and catalysis letters 1 (1974), S. 297-300 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract С помощью квантово-химического метода изучалось взаи-модействие пропилена и кислорода с двух- и трехвалент-ными катионами на поверхности Fe2O3, Co3O4 и NiO. Было найдено, что пропилен силйнее адсорбируется на трехва-лентных ионах, в результате чего происходит перенос заряда на поверхность окисла. Кислород же сильнее адсорбируется на двухвалентных ионах с переносом заряда на него.
    Notes: Abstract Quantum chemical methods were applied to study the interaction of propylene and oxygen with divalent and trivalent cations of Fe2O3, Co3O4 and NiO surfaces. Propylene is more strongly adsorbed on trivalent ions and, as a result of this interaction, an electron charge is transferred to the oxide surface. Oxygen is more strongly adsorbed on the divalent ions, with an electron charge transfer of reverse direction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02070897
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Quantum-chemical investigation of the interaction of propene and oxygen with solid CoO−MgO surfaces (1976)
    Springer
    Reaction kinetics and catalysis letters 4 (1976), S. 269-274 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract С помощью квантово-химического метода изучались взаимодействие пропилена и кислорсда с ионами Co2+, Co3+ и Mg2+ на поверхности решетки MgO, а также адсорбция заряженной формы O 2 − и п-аллиьного радикала. Показано, что адсорбция пропилена должна происходить более прочно на ионах Co3+, чем на ионах Co2+ и Mg2+. В противо-положность пропилену кислород адсорбируется более прогно на ионах Co2+ с последующим электронным переносом на молекулу кислорода. Полученные результаты сопоставлены с экспериментальными данными.
    Notes: Abstract The interaction of propene and oxygen with Co2+, Co3+ and Mg2+ ions on the MgO lattice surface, as well as the adsorption of charged forms of O 2 − and π-allyl radical have been studied by a quantum-chemical method. Propene adsorption has been found to be stronger on Co3+ than on Co2+ and Mg2+ ions. Unlike propene, oxygen is adsorbed more strongly on Co2+ ions with subsequent electron transfer to an oxygen molecule. The data obtained are compared with experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02062008
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio calculations for adsorbed state of OH group on Ni(110) (1991)
    Springer
    Reaction kinetics and catalysis letters 45 (1991), S. 61-66 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract Проведен неэмпирический квантовохимический расчет адсорбции радикала OH на Ni(110) в кластерном приближении. Показано, что в отличие от энергетики адсорбционного взаимодействия, расчет частот колебаний адсорбированного комплекса требует явного учета 3d-орбиталей.
    Notes: Abstract Ab initio quantum-chemical calculations of OH radical adsorption on Ni(110) have been carried out in cluster approximations. It is shown that unlike energy calculations of adsorbed complexes, their vibrational frequencies must be calculated with taking into account 3d orbitals of Ni.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02078609
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  • 6
    Electronic Resource
    Electronic Resource
    Oxygen adsorption on the surface of a polymer containing coordinated cobalt ions (1977)
    Springer
    Reaction kinetics and catalysis letters 7 (1977), S. 175-180 
    Details
    ISSN: 1588-2837
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Abstract С помощью ЭПР и спектров отражения в видимой области было установлено, что при адсорбции кислорода на поверхности полимера, содержащего кобальт, образуются частицы типа Co−3·O 2 − . Экспериментальные результаты и квантово-химические расчеты указывают на наличие переноса злектрона на разрыхляющие орбитали кислорода.
    Notes: Abstract The formation of adsorbed Co3+(O 2 − ) species on the surface of a cobaltcontaining polymer has been established by EPR and reflection spectroscopy in the visible region. The experimental results and quantum-chemical calculations indicate electron transfer from cobalt to the antibonding orbitals of oxygen.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02061835
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  • 7
    Electronic Resource
    Electronic Resource
    Electronic structure of OH adsorbed on nickel (1992)
    Springer
    Journal of structural chemistry 33 (1992), S. 179-185 
    Details
    ISSN: 1573-8779
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Conclusions 1. Upon interaction of OH with Ni(100)m Ni(111), and Ni(110), stable, many-center forms of OH adsorption are produced. One-center and bridge forms of OH adsorption on nickel are kinetically unstable for the lowest surface coverages. 2. On Ni(100) and Ni(111), a linear form of adsorption of OH is realized; on Ni(110), an angular form is realized, with a polar angle Θ0 = 20°. 3. In the course of adsorption, there is a significant transfer of electron density from the metal to the OH, leading to an increase in the work function of the electrons and a decrease in the frequency of the ν(O−H) vibration. For the angular forms of adsorption, bending vibrations δ(O−H−Ni) are active. 4. Upon adsorption of OH, a strong σ-bond Ni(110)−OH is formed, as manifested in the UV photoelectron spectra by absorption in the 9.2 eV energy region.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00781357
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  • 8
    Electronic Resource
    Electronic Resource
    The concept of the topological atom within the MO-LCAO approach. I. On the effective charge of an atom-in-molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 119-126 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new definition of the MO-LCAO effective atomic charge is proposed, based on the concept of the topo-logical atom A general equation for the MO-LCAO electron occupancy of a topological atom is derived. It is shown that the intuitively introduced Mulliken gross atomic population is in fact an approximation to the electron occupancy of the corresponding topological atom. An approximate semiempirical procedure for evaluating the effective charge and effective radius of the topological atom is discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300112
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