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  • 1
    Electronic Resource
    Electronic Resource
    Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 8328-8337 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Excited-state potentials of a short protonated Schiff base cation which serves as a model for the photoisomerization of retinal are computed by combining a semi-empirical ground-state adiabatic surface with excitation energies obtained using the time-dependent coupled electronic oscillator (CEO) approach. Excited-state molecular dynamic simulation of the in-plane motion of cis-C5H6NH2+ following impulsive optical excitation reveals a dominating 1754 cm−1 π-conjugation mode. A new molecular dynamics algorithm is proposed which resembles the Car–Parinello ground-state technique and is based on the adiabatic propagation of the ground-state single-electron density matrix and the collective electronic modes along the trajectory. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478743
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  • 2
    Electronic Resource
    Electronic Resource
    Collective electronic oscillator/semiempirical calculations of static nonlinear polarizabilities in conjugated molecules (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 699-707 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The collective electronic oscillator (CEO) approach based on the time-dependent Hartree–Fock approximation is combined with INDO/S, MNDO, AM1, and PM3 semiempirical Hamiltonians. This technique is applied to compute and analyze the static nonlinear polarizabilities of a series of donor/acceptor substituted oligomers. To mimic the experimental conditions, polarizabilities in substituted molecules are calculated for the isolated complex and in a dielectric medium, wherein the solvent contributions are incorporated using the self-consistent reaction field approach. The dielectric environment significantly increases second and third order static polarizabilities and considerably improves the agreement with experimental data. We find that calculated spectroscopic observables agree well with experimental values. We conclude that the CEO/semiempirical approach is an inexpensive and numerically efficient method of computing nonlinear molecular properties. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1377035
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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