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  • 1
    Electronic Resource
    Electronic Resource
    Stability and reactivity of the silicon-carbon double bond (1977)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 99 (1977), S. 7452-7456 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00465a009
    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
    Population analysis based on occupation numbers of modified atomic orbitals (MAOs) (1976)
    Springer
    Theoretical chemistry accounts 42 (1976), S. 33-45 
    Details
    ISSN: 1432-2234
    Keywords: Population analysis ; Occupation numbers ; Modified AOs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new interpretational scheme is proposed for the analysis of molecular wavefunctions. Starting from the molecular density operator we first construct a minimal set of MAOs from the requirement that the MOs can be represented as closely as possible by the MAOs. We then use the MAOs to compute atomic occupation numbers N and shared electron numbers σ. The molecular density is then discussed in terms of N and σ. This approach has the following advantages: 1) it is generally applicable, 2) the quantities N and σ are virtually basis set independent, 3) the quantities N and σ fulfil the intuitively expected boundary conditions, 4) the simultaneous consideration of N and σ allows for a more reliable description of chemical bonding than consideration of atomic charges only.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548289
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Conformation analysis of diphosphine (1976)
    Springer
    Theoretical chemistry accounts 43 (1976), S. 29-35 
    Details
    ISSN: 1432-2234
    Keywords: P2H4, conformation analysis of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Extended basis set ab initio computations are performed on HF, PNO-CI and CEPA level to determine the structure of P2H4 and the potential curve E(ϕ) for rotation around the P-P axis. The structure parameters are optimized for dihedral angles ϕ of 0 ° (cis), 50 °, 80 ° (gauche or semi-eclipsed), 130 °, and 180 ° (trans). It turns out that P2H4 has a gauche equilibrium structure, a local minimum for trans which is ≈2.5 kJ/mol above gauche, a rather large cis barrier of ≈20 kJ/mol and a gauche → trans barrier of ≈ 3.5 kJ/mol. The potential E(ϕ) is extremely flat in the region 50 ° 〈 ϕ 〈 310 °, where E(ϕ) varies by less than 5 kJ/mol. Electron correlation tends to reduce the barriers but has no drastic effect on E(ϕ).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548954
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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