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  • Atomic, Molecular and Optical Physics  (2)
  • liquid surface  (1)
  • molecular surface density  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    On the relation between core electron binding energies of ions in solution and their solvation energies (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 637-651 
    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: Experimental and computational results from the study of positive and negative ions in solution are presented. The importance of short-range interactions between ion and solvent is studied with regard to core ionization of the ion. Exchange repulsion is found to be a significant factor in the interpretation of data for both cations and anions. Experimental results are presented for the core ionization of the OH- ion in solution. The data show a strong similarity with corresponding data for the F- ion, resulting in a large negative solvation energy for the final core hole state. The Be2+ ion shows large solvation energies for both ground- and core-ionized states, which is interpreted as due to charge transfer effects between solvent and ion.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560410408
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of the free surface of liquid formamide (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1123-1131 
    Details
    ISSN: 0020-7608
    Keywords: MD simulations ; liquid surface ; formamide ; molecular orientation ; molecular surface density ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of liquid formamide(HCONH2) were carried out using the GROMOS software. The formamide molecule is represented by all of its atoms with all internal degrees of freedom. In contrast to other simulations dealing with bulk properties, this study focuses on the interface liquid-vacuum for the first time. We show that the molecular plane is tilted out of the surface, exposing the HCO group to the vacuum.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1123-1131, 1997
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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