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  • 1
    Electronic Resource
    Electronic Resource
    CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study (1996)
    Springer
    Catalysis letters 42 (1996), S. 173-176 
    Details
    ISSN: 1572-879X
    Keywords: CO ; NO ; Cu/zeolite ; ab initio quantum-chemical study
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cuδ+ with δ = 0, 1. Forδ = 0 the oxidation state of the Cu atom corresponds to 1+ in Cu+/zeolite, while for° = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00810684
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study on the electronic spectrum of TcO−4 (1995)
    Springer
    Theoretica chimica acta 92 (1995), S. 351-359 
    Details
    ISSN: 0040-5744
    Keywords: Key words: TcO ; 4 ; SAC/SAC-CI method ; Electronic spectrum ; Excited state
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The theoretical electronic spectrum of TcO− 4 calculated by the SAC(symmetry adapted cluster)/SAC-CI method is presented. The spectrum is in good agreement with the experimental one. The observed peaks are assigned and the existence of several absorptions in the energy region higher than that observed is predicted. The difference and the similarity between the electronic spectra of TcO− 4 and MnO− 4 are clarified. The spectral difference between TcO− 4 and MnO− 4 is due to a remarkably high energy shift of the 31T2 state of TcO− 4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114849
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    Paper (German National Licenses)
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