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  • 1
    Electronic Resource
    Electronic Resource
    Bound states in Coulomb three-body symmetric systems (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7186-7187 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The results of highly accurate variational calculations of the D(L=2) states in some Coulomb three-body symmetric systems are presented: ∞He, ddμ, and ttμ. The isotopic shifts in the helium atom are calculated and the existence of the quasistationary 1D state in the Ps− system is briefly discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462533
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  • 2
    Electronic Resource
    Electronic Resource
    Hypermagnetizability anisotropy (Cotton–Mouton effect) for H2 and D2 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6686-6697 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Explicitly electron-correlated wave functions have been used to calculate the hypermagnetizability anisotropy (Δη) for H2 and D2. This property is the essential feature of the birefringence of a material in the presence of a magnetic field (the Cotton–Mouton effect). The calculations were carried out in the framework of perturbation theory and both dispersion and vibrational effects were fully taken into account. A detailed analysis of our results is made and it is concluded that electron correlation and "pure'' vibrational effects are less important than vibrational averaging and dispersion. The experimental results are only in fair agreement with our theoretical ones.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460245
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  • 3
    Electronic Resource
    Electronic Resource
    Calculation of the dc Kerr and electric-field-induced second-harmonic generation susceptibilities for H2 and D2 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 1571-1579 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A comprehensive theoretical investigation of the third-order susceptibilities for the nonlinear optical processes dc Kerr and dc electric-field-induced second-harmonic generation is reported for H2 and D2. Accurate wave functions of the James–Coolidge-type, which account for electronic correlation, are utilized and particular attention is given to the effects of vibration. Results for both the parallel and perpendicular components of the susceptibilities are given for λ=∞, 10 640, 6943, 6328, 5900, 5145, and 4880 A(ring). These are sufficient to enable a direct comparison with certain experimental data and, in general, the agreement is within the expected error bounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455153
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  • 4
    Electronic Resource
    Electronic Resource
    General dispersion formulas for molecular third-order nonlinear optical properties (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 3192-3195 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For the electronic optical hyperpolarizabilities for molecules γω(parallel)=γZZZZ(−ωσ;ω1, ω2,ω3) and γω⊥=γZXXZ(−ωσ;ω1, ω2,ω3), where Z and X are laboratory axes and ωσ=ω1+ω2+ω3, it is demonstrated that the following relationships exist: (1) γω(parallel)/γ0(parallel) =1+Aω2L+⋅⋅⋅ , where ω2L=ω2σ+ ω21+ω22+ω23 and A is frequency independent; (2) γω⊥/γ0⊥=1+Bω2L+ ⋅⋅⋅ , where B=p+qa and p and q are frequency independent and a=(ωσω3−ω1ω2)/ω2L ; (3) (1)/(3) (γω(parallel)/γω⊥)=1+Cω2L +⋅⋅⋅ , where C=r(1−6a) and r is frequency independent. In particular, for the four nonlinear optical processes: Kerr (K), degenerate four-wave mixing (D), electric-field-induced second-harmonic generation (E), and third-harmonic generation (T), the ratios (in the same order) are for B, 1:(1+k/2):(1+k/3):(1+k/6) (where k is frequency independent) and for C, 1:(−2):(−1):0.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455869
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  • 5
    Electronic Resource
    Electronic Resource
    A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 2646-2658 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Perturbation formulas are derived for calculating the vibrational dynamic polarizability (αv) and hyperpolarizabilities (βv and γv ) of polyatomic molecules. These formulas, based on an initial harmonic oscillator approximation, include corrections for mechanical anharmonicity (cubic) terms in the vibrational potential and electrical anharmonicity (quadratic) terms in the dependence of the electrical field polarization potential on nuclear coordinates. Results are presented for FH and CO2. In the former case, comparison is made to "exact'' numerical values. Fully documented computer programs for the perturbation treatment are available.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460917
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  • 6
    Electronic Resource
    Electronic Resource
    Calculated Raman overtone intensities for H2 and D2 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6073-6080 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Dynamic dipole polarizabilities pertinent to the Raman intensities of the fundamental and first two overtones of H2 and D2 have been calculated. To do this an energy-shifted sum-over-states formula has been used in conjunction with accurate electron-correlated wave functions. The results for the relevant polarizability ratios agree, in the static limit, with a previous calculation. The dynamic values are in fair agreement with the recent experimental ones for H2 but there is a strong disagreement with a previous experimental determination for D2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460446
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  • 7
    Electronic Resource
    Electronic Resource
    Magnetic optical rotation in H2 and D2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 590-599 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results are reported of the first definitive calculation of the Verdet constant for H2 and D2. This constant governs the Faraday effect. A new and compact formalism is introduced and applied with the aid of explicitly electron correlated wave functions. After ro-vibrational and thermal averaging (factors which affect the results by about 10%), our values are in good agreement with the experimental ones, which, at best, are probably only accurate to 1%. Approximations and an appropriate dispersion formula are also discussed. Our results show that for H2 and D2 the exact constant is almost exactly proportional to the so-called normal Verdet constant for the experimentally accessible frequencies. The recommended dispersion formula for H2 is V(approximately-equal-to)2.0701 ((h-dash-bar)ω/Eh)2/[0.2435−((h-dash-bar)ω/Eh)2]2×10−7 rad e a0 (h-dash-bar)−1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459506
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  • 8
    Electronic Resource
    Electronic Resource
    Nonlinear optical properties of H2 and D2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1902-1908 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate wave functions of the James–Coolidge type, which account for electron correlation, are used to calculate for H2 and D2 the dynamic second hyperpolarizabilities (γ) which mediate the nonlinear optical processes: dc Kerr, dc electric-field-induced second-harmonic generation and third-harmonic generation. Values are given for a range of frequencies (ω=0 to ω=0.05 a.u.) as well as for some common laser frequencies. The effects of vibration are explicitly considered. As well, values of the dynamic field-gradient polarizabilities B and C are found. The results are more accurate than those previously published.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458072
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  • 9
    Electronic Resource
    Electronic Resource
    Calculation of the polarizability and hyperpolarizability tensors, at imaginary frequency, for H, He, and H2 and the dispersion polarizability coefficients for interactions between them (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 3375-3381 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate calculations of the polarizability and hyperpolarizability tensors at imaginary frequency, α(−iω;iω) and γ(−iω;iω,0,0), for H, He, and H2 are reported for a range of frequencies (ω) useful for Gauss–Legendre quadrature. They have been used to evaluate the dispersion polarizability coefficients which govern the nonclassical contribution to the change in electronic polarizability due to long-range interactions between the aforementioned species. Previously, these coefficients have only been found by more approximate methods. The basis of the calculations of α(−iω;iω) and γ(−iω;iω,0,0) was the sum-over-states method and, for He and H2, electron correlation was explicitly taken into account. With respect to γ(−iω;iω,0,0), we believe these to be the first calculations of any kind.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462974
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  • 10
    Electronic Resource
    Electronic Resource
    Compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5255-5256 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Compact, readily-programmable formulas are given for the vibrational dynamic dipole polarizability (αv) and hyperpolarizabilities (β v and γv) for polyatomic molecules. They are based on perturbation theory and should replace those presented by us previously.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463806
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