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  • 1975-1979  (3)
  • 1915-1919
  • Physical Chemistry  (2)
  • CO  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Some theoretical aspects of vibrational fine structure accompanying core ionizations in N2 and CO (1976)
    Springer
    Theoretical chemistry accounts 41 (1976), S. 193-215 
    Details
    ISSN: 1432-2234
    Keywords: N2 ; CO ; Core ionization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio calculations have been carried out on CO and N2 and the relevant core hole states with different basis sets to investigate differences in geometries and force constants. From these calculations vibrational band profiles of the core level ESCA spectra for these molecules have been interpreted, obviating the need to rely on data pertaining to the equivalent core species. The agreement with experimental profiles is excellent. The O1s level of CO which has not been subjected to detailed theoretical analysis previously, is predicted to show substantial vibrational structure in excellent agreement with recently acquired experimental data. The effect of temperature on the band profiles has also been considered. Theoretically derived core binding and relaxation energies of these systems have been investigated both as a function of basis set, and of internuclear distance. Density difference contours have been computed and give a straightforward pictorial representation of the substantial electron reorganizations accompanying core ionizations. Small basis sets with valence exponents appropriate to the equivalent core species when used in hole state calculations describe bond lengths, force constants, core binding energies and relaxation energies with an accuracy comparable to that appropriate to the corresponding extended basis set calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01151955
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Fast kinetic studies of chemical reactions using high-intensity pulse radiolysis reaction of hydrogen peroxide with pentavalent vanadium (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 9 (1977), S. 603-617 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: High-intensity pulse radiolysis, using a Febetron, has made it possible to obtain in a few microseconds homogeneous H2O2 concentrations of about 10-4 to 10-3M without any other reactive radiolytical product. The kinetics of the reaction of this H2O2 with a solute have been studied as a function of time for periods ranging from tens of microseconds to tens of milliseconds.An analytical model of this method is presented and then compared with the results of experiments in which the H2O2 concentrations are measured. The rate constant for the peroxidation of pentavalent vanadium is determined to be k = (5.7 ± 0.5) × 103M-1 plusmn; s-1.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550090409
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Influences of ClH and BrH on the pyrolyses of neopentane and ethane at small extents of reactionThis paper summarizes a part of the dissertation submitted by J. Muller in partial fulfillment of the requirements for the degree of Docteur és-Sciences. The first results of this work were presented by J. Muller, F. Baronnet, and M. Niclause in C. R. Acad. Sci. Paris, 274C, 1772 (1972) and at the International Symposium on Gas Kinetics, Brussels, Belgium, August 27-31, 1973 (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 9 (1977), S. 425-449 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A symbolic mechanism “μH, YH” has been proposed to account for the homogeneous chain pyrolysis of an organic compound μH in the presence of a hydrogenated additive YH at small extents of reaction. An analysis of this mechanism leads to two limiting cases: the thermal decomposition of neopentane corresponds to the first one (A), that of ethane to the second one (B). Previous experimental work has shown that this mechanism seems to account for a number of experimental observations, especially the inhibition of alkane pyrolyses by alkenes.Experimental investigations were extended by examining the influences oftwo hydrogen halides (ClH and BrH) upon the pyrolyses of neopentane (at 480°C) and ethane (around 540°C). The experiments have been performed in a conventional static Pyrex apparatus and reaction products have been analyzed by gas-liquid chromatography.The study shows that ClH and BrH accelerate the pyrolysis of neopentane (into i-C4H8 + CH4). The experimental results are interpreted by reaction schemes which appear as examples of the mechanism “μH, YH” in the first limiting case (A). The proposed schemes enable one to understand why the accelerating influence of ClH is lower or higher than that of BrH, depending on the concentration of the additive. An evaluation of the rate constant of the elementary steps neo-C5H11 · → i-C4H8 + CH3 · is discussed.In the case of ethane pyrolysis, BrH inhibits the formation of the majorproducts (C2H4 + H2) and, even more, that of n-butane traces. The experimental results are interpreted by a reaction scheme which appears as an example of the mechanism “μH, YH” in the second limiting case (B). On the contrary, ClH has no noticeable influence on the reaction kinetics. This result inessentially due to the fact that the bond dissociation energy of Cl—H(⋍103 kcal/mol) is higher than that of C2H5 - H (⋍98 kcal/mol), whereas that of Br - H (⋍88 kcal/mol) is lower.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550090312
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    Paper (German National Licenses)
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