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  • Core ionization  (2)
  • Springer  (2)
  • American Institute of Physics
  • 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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  • 2
    Electronic Resource
    Electronic Resource
    Non empirical LCAO SCF MO investigations of electronic reorganizations accompanying core ionizations (1974)
    Springer
    Theoretical chemistry accounts 35 (1974), S. 341-354 
    Details
    ISSN: 1432-2234
    Keywords: Core ionization ; Ionization, core ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Calculations have been carried out on an extensive series of molecules for both the neutral species and core ionized states. Substituent effects on C1s , N1s , O1s , and F1s levels have been investigated and where available comparison has been drawn with experiment. Comparison with Koopmans' theorem has allowed a relatively detailed study of change in relaxation energies as a function of substituent effect on a given core level. Whilst for C1s levels the computed shifts in core binding energies are approximately linearly related to differences in relaxation energies for the N1s , O1s , and F1s levels, the relative electronegativity of the substituent can invert this correlation. The empirical correction of Koopmans' theorem for differences in relaxation energies at different sites has been investigated for large molecules. The results compare well with direct hole state calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548483
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    Paper (German National Licenses)
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