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  • 1970-1974  (2)
  • Unstable triatomic intermediates  (1)
  • electronic structure of ∼  (1)
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  • 1970-1974  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF2 (1973)
    Springer
    Theoretical chemistry accounts 32 (1973), S. 93-100 
    Details
    ISSN: 1432-2234
    Keywords: SiF2 ; electronic structure of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Non-empirical LCAO-MO-SCF calculations on SiF2 using two Gaussian basis sets are reported. The larger basis set gives a calculated geometry in good agreement with experiment. The effect on the energy and population analysis of optimization of the Si 3d exponent was investigated. 3d orbitals are found to be much less important in the bonding than in the isoelectronic molecule SO2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528482
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of unstable intermediates (1974)
    Springer
    Theoretical chemistry accounts 35 (1974), S. 261-265 
    Details
    ISSN: 1432-2234
    Keywords: NCO molecule ; Unstable triatomic intermediates
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The geometry of the ground state of the linear molecule, NCO, has been investigated within the restricted Hartree-Fock LCAO-MO-SCF approximation. Several one-electron properties have been calculated at the computed geometry for the BA+P basis set, for which the bond lengths are R(N-C)=2.3167 bohr, R(C-O)=2.1426 bohr.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00546911
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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