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  • 1
    Electronic Resource
    Electronic Resource
    Modeling of dynamic molecular solvent properties using local and cavity field approaches (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1868-1875 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Current models of solvent properties using cavity reaction field methods are analyzed and categorized in two groups according to the use of local fields or cavity fields as the perturbing fields. Analytical connections between the two approaches are derived. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480750
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  • 2
    Electronic Resource
    Electronic Resource
    Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 7973-7979 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476237
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  • 3
    Electronic Resource
    Electronic Resource
    Response to "Comment on ‘The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models' " [J. Chem. Phys. 108, 4355 (1998)] (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 4358-4360 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We show that the Comment of Kirtman et al. [J. Chem. Phys. 108, 4355 (1998), preceding paper] does not explain the conspicuous fact that the low-order random phase approximation gives the best result for the hyperpolarizability of butadiene, and call for new high-level calculations to resolve the controversy. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475846
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio calculations of the polarizability and the hyperpolarizability of C60 (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 8788-8791 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The linear polarizability, α, and the second hyperpolarizability, γ, of C60 in gas phase have been computed by ab initio cubic response theory in the random phase approximation and with an efficient parallel implementation. With a tailored, well-tested, basis set, containing more than 1000 contracted basis functions the average values of α and γ are predicted to be 8.58×10−23 cm3 and 5.73×10−35 esu, respectively, which are about 8 and 9 times larger than the corresponding values for benzene calculated at the same level of accuracy. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473961
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  • 5
    Electronic Resource
    Electronic Resource
    The hypermagnetizability of molecular oxygen (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 8552-8563 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The hypermagnetizability and the hypermagnetizability anisotropy of the oxygen molecule are computed using cubic response theory applied to multi-configurational self-consistent field wave functions. The effects of basis set, electron correlation, frequency dispersion, zero point vibrational averaging and pure vibrational contributions are discussed. The result for the anisotropy (Δη=+2.65 a.u. at λ = 632.8 nm), even taking into account possible limitations in the treatment of electron correlation and in the incompleteness of the basis set, maintains a different sign and is more than two orders of magnitude smaller than the experimental values published in the literature. Possible reasons for this large discrepancy are discussed. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473910
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  • 6
    Electronic Resource
    Electronic Resource
    Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7960-7965 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recently proposed semiclassical model for simulating optical properties of solutions and liquids is extended to encompass vibrational polarizabilities. Taking account of both the electronic and vibrational contributions it is shown that the size of an ellipsoidal cavity of pure liquids can be determined in a way that gives consistency between the predicted microscopic and macroscopic properties. It is found that a good estimate of the vibrational polarizability of the pure liquid can be obtained from experimental data on the molecular, gas phase, infrared (IR) spectrum. The influence of the cavity shapes on the liquid susceptibilities is examined using pure liquid ethanol as a test system. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478700
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  • 7
    Electronic Resource
    Electronic Resource
    Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids: Calculations on methanol (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 3580-3588 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The methanol molecule is used as a test case for studying the simultaneous action of solvation and vibrational effects on static and dynamic hyperpolarizabilities within the reaction field model. The calculations indicate that the medium can play a significant role for the vibrational correction. The calculated third-order optical nonlinear susceptibilities of methanol in gas and liquid phases are in fair to good agreement with their experimental counterparts. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476954
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  • 8
    Electronic Resource
    Electronic Resource
    Electric and magnetic properties of fullerenes (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 572-577 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present fully analytical ab initio calculations of the electric polarizability, the second hyperpolarizability, and the magnetizability of the fullerenes C70 and C84 at the self-consistent field level of theory using large basis sets and—in the case of the magnetizability—London atomic orbitals in order to obtain gauge-origin independent results. These calculations are the first ab initio studies of such properties for C70 and C84, and all results are expected to be of near Hartree–Fock limit quality. By comparison with similar results reported earlier for C60, valuable insight into the electronic structure of the fullerenes is obtained. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476593
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  • 9
    Electronic Resource
    Electronic Resource
    Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 9535-9541 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The acetonitrile molecule is used as a critical test case for studying solvation effects on static and dynamic hyperpolarizabilities within the reaction field model. With due consideration of a parameter free cavity, local field factors, and inertial contributions, the hyperpolarizability of acetonitrile in solutions can be obtained, with about the same accuracy as in the gas phase. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475250
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  • 10
    Electronic Resource
    Electronic Resource
    Large two-photon absorption cross sections in two-dimensional, charge-transfer, cumulene-containing aromatic molecules (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 7758-7765 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio simulations of two-photon absorption in donor–acceptor substituted cumulene-containing aromatic molecules have been carried out. The results reveal that these two-dimensional, charge-transfer species possess particularly large two-photon absorption in the visible region with possible applications for optical limiting. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480111
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