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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio investigation of the simultaneous motion of protons in the hydrogen bonds in the cyclic dimer of formamide (1973)
    Springer
    Theoretical chemistry accounts 32 (1973), S. 49-56 
    Details
    ISSN: 1432-2234
    Keywords: Coupled H-bonds ; Cyclic formamide dimer ; Proton motion ; Computed vibrational spectra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The simultaneous motion of protons in interacting H-bonds plays an important role in biochemistry. By means of the simple example of the cyclic dimer of formamide some significant properties of the simultaneous motion of protons are discussed. Starting from the calculations of Dreyfus, Maigret, and A. Pullman [9] an energy surface as well as a surface of dipole moment for the linear motion of the two protons is calculated point by point using a selfwritten program of the SCF-MO-LC (LCGO)-method and using a Gaussian basis set of intermediate size. The resulting surface of total energy is further used to determine the states of vibration of the simultaneous motion of the protons. Whereas the surface of dipole moment is used to compute the relative transition intensities. These spectroscopic properties are finally used to find a criterion for estimating the kind of motion - mainly correlated or mainly independent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01209415
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  • 2
    Electronic Resource
    Electronic Resource
    Sind die ‚Lehrbuch-Anionen‘ O2-, [CO3]2- und [SO4]2- Fiktionen?Professor Rudolf Hoppe zum 70. Geburtstage gewidmet (1992)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 616 (1992), S. 101-104 
    Details
    ISSN: 0044-2313
    Keywords: Existence of dianions (O2-, [CO3]2-, [SO4]2-) ; ab initio calculations ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Are the ‘Textbook Anions’ O2-, [CO3]2-, and [SO4]2- Fictitious?Experimental second electron affinities are still unknown for the title anions. It will be shown by means of quantum chemical ab initio calculations that these dianions are unstable with respect to spontaneous ionization. They all must be designated as non-existent.
    Notes: Für die Titelanionen sind bisher keine experimentellen zweiten Elektronenaffinitäten bekannt. Mit quantenchemischen ab-initio-Rechnungen wird gezeigt,daß diese Dianionen keine Stabilität gegen spontane Ionisierung aufweisen. Sie alle müssen als nicht-existent bezeichnet werden.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19926161016
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