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  • 1
    Digitale Medien
    Digitale Medien
    A systematic approach to transition moment calculations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6870-6877 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Extensive configuration interaction (CI) and multiconfiguration self-consistent-field (MCSCF) calculations on the A–X transitions of CH and CH+ are reported, which show how the transition dipole matrix element between two electronic states of a molecule can be determined accurately and systematically by a sequence of ab initio calculations. Two different computational approaches are investigated: one uses different orbitals for the two states involved and the other uses the same orbitals for both states. Both methods are shown to converge rapidly when the active orbital space is increased in such a way that all orbitals of similar importance are included at the same time. It is also shown that natural orbital occupation numbers from second-order CI calculations using a valence active orbital space provide an useful guide to the relative importance of natural orbitals; all orbitals of comparable occupation numbers must be included together.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.455361
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  • 2
    Digitale Medien
    Digitale Medien
    A theoretical investigation of the UV spectrum of ethyl radical (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 3995-4000 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Ab initio multiconfiguration self-consistent field and configuration interaction calculations show that the ethyl radical when vertically excited from its ground state to the lowest 3p Rydberg state dissociates without a barrier to ground state methyl radical and 1B1 methylene, which accounts for the continuous nature of the ethyl spectrum. It is also shown that the 3p Rydberg states of ethyl are lower in energy in the nonclassical (hydrogen bridged) equilibrium structure of the ethyl cation than in the classical ground state ethyl radical equilibrium structure or at their respective adiabatic dissociation limits. This suggests the equilibrium structures of the 3p Rydberg states are nonclassical.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.449113
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  • 3
    Digitale Medien
    Digitale Medien
    The H3 potential surface revisited (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 1050-1051 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: New ab initio configuration interaction (CI) calculations have been performed to investigate the accuracy of the best analytical H3 potential surface, the so-called LSTH surface, for the description of the H+H2 (v=1) reaction. The suty is motivated by the discrepancies between experimental and theoretical total rate constants for the H+H2 (v=1) and D+H2 (v=1) reactions and also between the experimental and theoretical rotational distributions in the HD (v=1,2) product of the D+H2 (v=1) reaction. The errors in the LSTH surface are found to be too small rate constants that are obtained in most of the theoretical calculations. Also for the high lying linear parts of the potential surface the errors are very small, but it is harder to asses the effects of these small errors on the rotational distributions of the product HD (v=1,2). (AIP)
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.448527
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