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  • 1
    Electronic Resource
    Electronic Resource
    Calculation of heat capacities and entropies of metal halides with quantum chemical methods (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 5472-5481 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Statistical thermodynamics and quantum chemistry are combined to evaluate the temperature dependence of heat capacities Cp and entropies S for metal halides. Density functional calculations are used to supply the structural data and vibrational frequencies. The accuracy of these data is established by comparison with experimental data. It is shown that they provide a reliable basis for the calculation of Cp and S. Discrepancies between calculated values and experimental literature values can mainly be attributed to vibrational anharmonicities and contributions from excited electronic states. It is demonstrated that quantum chemical calculations can provide a powerful tool for systems where experimental data are not available. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1351879
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  • 2
    Electronic Resource
    Electronic Resource
    Polarizabilities of azabenzenes (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6301-6308 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents static polarizabilities, polarizability anisotropies, second hyperpolarizabilities, and an analysis of the vibrational effects for these polarizabilities of azabenzenes calculated in the framework of density functional theory. All molecular geometries were fully optimized. The calculations of the polarizabilities and second hyperpolarizabilities have been performed using a finite field approach implemented in the density functional program ALLCHEM. The calculations were of all-electron type using a local exchange-correlation functional. The calculated polarizabilities are in excellent quantitative agreement with available experimental data. The effect of the replacement of CH groups by N atoms is discussed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481191
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  • 3
    Electronic Resource
    Electronic Resource
    Structure and stability of small copper clusters (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 4497-4507 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure and stability of small copper clusters with up to ten atoms has been determined both for the neutral and the ionic clusters with density functional calculations. The calculations were of all-electron type. The structure optimization and frequency analysis were performed on the local density approximation level with the exchange correlation functional by Vosko, Wilk, and Nusair. Subsequently improved calculations for the stability were based on the generalized gradient approximation, where the exchange correlation functional of Perdew and Wang was used. Finally, the binding energies, ionization potentials, electron affinities, and separation energies were calculated. The results show that the trends are in agreement with available experimental data. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1436465
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  • 4
    Electronic Resource
    Electronic Resource
    Dipole moments and molecular electrostatic potentials from MSINDO (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 417-425 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Dipole moments – Molecular electrostatic potential
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  To achieve an improved description of solvation effects in the newly derived version MSINDO of the SINDO semiempirical formalism an appropriate parameterization of dipole moments and electrostatic potentials was undertaken. The mean error of the dipole moment could be reduced by an appropriate choice of orbital exponents. It is also shown that the approximation of the molecular electrostatic potential (MESP) in the asymptotic density model (ADM) implemented in MSINDO results in a superior description compared to the previous SINDO1 implementation. The accuracy is demonstrated for a selected number of small molecules with carbon, nitrogen and oxygen atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000166
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