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  • 1
    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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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    Improved dynamic hyperpolarizabilities and field-gradient polarizabilities for helium (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3549-3551 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate and explicitly electron-correlated wave functions have been used to determine the dynamic hyperpolarizability tensor (γ) and the dynamic field-gradient polarizabilities (B and C) for helium. The γ-tensor is related to nonlinear optical processes such as the Kerr effect, second- and third-harmonic generation and degenerate-four-wave mixing. In the static limit our results agree completely with a previous highly accurate variational-perturbation treatment. For second-harmonic generation at λ=4880 A(ring) the ratio γzzzz/γxxzz is 2.950, which may be compared with the experimental value of 2.949.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456886
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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
    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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  • 6
    Electronic Resource
    Electronic Resource
    The dynamic quadrupole and dipole–quadrupole polarizabilities of helium (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3398-3399 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamic quadrupole and dipole−quadrupole polarizabilities of heliu are calculated, using variation−perturbation theory and electron− correlated wavefunctions.(AIP)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453937
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  • 7
    Electronic Resource
    Electronic Resource
    The Stark effect and polarizabilities for a diatomic molecule (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 337-341 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The influence of a uniform static electric field on both a single and a collection of diatomic molecules is analyzed in detail. Comparison is made with less rigorous and more ad hoc treatments and numerical results are given for 7LiH and 19FH which show the limitations of frequently invoked approximations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454605
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  • 8
    Electronic Resource
    Electronic Resource
    Dispersion formula for the average first hyperpolarizability β¯ (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5489-5489 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that the asymptotic formula for the dispersion in the average value of the first electronic hyperpolarizability (β¯e) is exactly β¯e( − ωσ;ω1,ω2) = β¯e(0;0,0)(1 + Aω2L) where ω2L = ω2σ + ω21 + ω22.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461645
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  • 9
    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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  • 10
    Electronic Resource
    Electronic Resource
    Higher-order polarizabilities for the helium isoelectronic series (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 5489-5491 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate and explicitly electron-correlated wave functions have been used to calculate the dipole polarizability (α), second hyperpolarizability (γ), dipole–dipole–quadrupole (B), and quadrupole–quadrupole (C) polarizabilities of the helium isoelectronic series He,...,Ne8+. It is believed that our results, which in nearly all cases are new, are very accurate and should serve as a benchmark for future experiments and calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457550
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