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  • 1
    Electronic Resource
    Electronic Resource
    MNDO calculations of systems containing hydrogen bonds (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 223-228 
    Details
    ISSN: 1432-2234
    Keywords: MNDO ; Hydrogen bond ; Proton transfer ; Parametrisation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A modified MNDO method, which can be used in the studies on structures with hydrogen bonds X′-H-X″, X′, X″ = N, O, is described. Results for a wide range of molecular complexes are reported. Energies of hydrogen bonds are reproduced with useful accuracy. The modified MNDO seems to give more reliable values of hydrogen bond energies and barrier heights of proton transfers than 4-31G ab initio model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527665
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results (1992)
    Springer
    Theoretical chemistry accounts 81 (1992), S. 391-404 
    Details
    ISSN: 1432-2234
    Keywords: MNDO ; d orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The point charge model for calculating the two-center two-electron integrals in MNDO and related methods is extended tod orbitals. It is suggested to expand these integrals in terms of semiempirical multipole-multipole interactions where all monopoles, dipoles and quadrupoles are included, and all higher multipoles are neglected. The proposed scheme has been implemented, and numerical results for the integrals are reported. A preliminary MNDO parametrization for chlorine indicates that the inclusion ofd orbitals improves the results significantly, compared with the original MNDO and related methods.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01134863
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    MNDO calculations of systems with hydrogen bonds S-H (1987)
    Springer
    Theoretical chemistry accounts 71 (1987), S. 327-331 
    Details
    ISSN: 1432-2234
    Keywords: MNDO ; Hydrogen bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The MNDO method has been modified for the calculation of the properties of complexes with hydrogen bonds S-H-X, X = N, O, F, S. The results obtained are in good agreement with the experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529104
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    Paper (German National Licenses)
    Fulltext
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