Library

feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 5053-5059 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The deformation electron density of KH(HCOO)2 has been studied from quantum mechanical ab initio MO-LCAO-SCF calculations and compared with X–N maps obtained at 120 K. The two formate groups are connected with a short noncentered hydrogen bond (2.437 A(ring)). The deformation density in the covalent bonds and in the hydrogen bond is discussed and compared to results obtained from similar molecules. The nature of the hydrogen bond is found to be best described as a proton shared between two acceptors. The effect of the crystal field has been calculated and illustrated in double difference maps. The relation between the observed charge flow and the noncentered nature of the hydrogen bond is discussed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 121-130 
    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: In order to be useful for ionic crystals cluster calculations must be modified so as to simulate the crystal potential in a reasonable way. Two aspects of such calculations - the normalization of the orbitals and the construction of the coulomb potential - are analyzed in some detail. Illustrative calculations are carried out for MgO and the results are compared with experimental data and with other theoretical results.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...