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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Reaction kinetics and catalysis letters 45 (1991), S. 61-66 
    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
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of structural chemistry 33 (1992), S. 179-185 
    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
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 119-126 
    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
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 1-8 
    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 MO-LCAO description of the nephelauxetic effect is proposed based on the concept of the topological atom and on the method of reduced density matrices. This approach allows one to overcome some conceptual difficulties of ligand-field theory and to derive effective parameters of d-d electron repulsion of a bound transition-metal in a proper way. The two ligand-field mechanisms of the nephelauxetic effect - the central field covalency and the symmetry-restricted covalency - are clarified and generalized. In addition, a new factor, important for the nephelauxetic effect is found: its size-dependence on the region of the topological atom.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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