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  • American Institute of Physics (AIP)  (28)
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  • 1
    Electronic Resource
    Electronic Resource
    Higher dispersion coefficients: Accurate values for hydrogen atoms and simple estimates for other systems (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 2092-2098 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dispersion coefficients Cn (n≤30) and Z(l,λ,L) (l+λ+L≤13) which appear in the multipole expansions of the pair and nonadditive three-body interaction energies, respectively, are calculated to an accuracy of no less than 15 decimal digits for interactions among ground state hydrogen atoms. The pseudostate technique used is as simple and accurate as the momentum-space method recently advocated for this problem. The oscillator and hydrogenic models are used to obtain simple formulas for the estimation of higher dispersion coefficients from two or three of the leading coefficients. These formulas should prove useful in models of intermolecular potentials.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455105
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  • 2
    Electronic Resource
    Electronic Resource
    Static hyperpolarizabilities and polarizabilities of linear polyynes (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 9060-9064 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipole polarizability(α) and second dipole hyperpolarizability(γ) tensors are calculated, by finite-field methods, for the ground states of butadiyne, hexatriyne, and octatetrayne. The effects of varying one-particle basis sets and molecular geometry, and the effects of including electron correlation at the fourth-order many-body perturbation theory level, are examined for butadiyne. The hyperpolarizabilities are more sensitive to geometry changes than to electron correlation. Coupled self-consistent-field calculations on hexatriyne and octatetrayne indicate that the longitudinal components αzz and γzzzz , grow as n1.5 and n3.0, respectively, and that the mean values α¯ and γ¯ grow as n1.2 and n2, respectively, as the chain length increases in the C2nH2 series.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461185
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  • 3
    Electronic Resource
    Electronic Resource
    How important is electron correlation for the hyperpolarizability of ethyne? (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 652-656 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipole polarizability(α) and second dipole hyperpolarizability(γ) tensors are calculated for the ground state of ethyne (HCCH). An extensive basis set study is carried out at the finite-field self-consistent-field level. Accurate results based on the finite-field coupled-cluster double excitation model (commonly known as CCD) are also calculated. Electron correlation lowers the isotropic averages α¯ and γ¯ by only 3.4% and 1.8%, respectively, although the components of the γ tensor are affected by amounts up to 13%. The CCD values of α¯(approximately-equal-to) 22.52 e2a20E−1h and the anisotropy Δα(approximately-equal-to)11.58 e2a20 E−1h agree well with experimental measurements. A CCD value of γ¯ (approximately-equal-to) 5.31×103 e4a40E−3h is obtained but a meaningful comparison with experiment is not possible. Further measurements of the second-dipole hyperpolarizability are definitely needed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459512
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  • 4
    Electronic Resource
    Electronic Resource
    A coupled cluster calculation of the quadrupole polarizability of CO (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 812-813 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The quadrupole moment (θzz) and quadrupole polarizability C tensor are calculated for the ground state of carbon monoxide. The results are based on finite-field energies computed using the coupled-cluster double excitation model (commonly known as CCD), corrected by fourth-order contributions from single and triple excitations computed with CCD amplitudes. The final values are θzz=−1.50 ea20, Cxx,xx =25.98 e2a40E−1h, Czz,zz =47.01 e2a40E−1h and C¯=56.03 e2a40E−1h.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458388
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  • 5
    Electronic Resource
    Electronic Resource
    Erratum: Multipole moments, polarizabilities, and hyperpolarizabilities for N2 from fourth-order many-body perturbation theory calculations [J. Chem. Phys. 88, 7623 (1988)] (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6558-6558 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455737
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  • 6
    Electronic Resource
    Electronic Resource
    Ab initio dispersion coefficients for interactions involving rare-gas atoms (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 3252-3257 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculations of the dynamic dipole, quadrupole, and octopole polarizabilities of Ne, Ar, Kr, and Xe are carried out using both time-dependent coupled Hartree–Fock and many-body perturbation theory methods. Dispersion coefficients are calculated for interactions involving these species. The dynamic polarizabilities are combined with previously published dynamic polarizabilities of H, He, H2, N2, HF, and CO to obtain dispersion coefficients for the interactions involving one of these species and one of Ne, Ar, Kr, or Xe. The dipole–dipole dispersion coefficients agree quite well with the best available semiempirical estimates. The isotropic higher multipole coefficients are in reasonable agreement with previous semiempirical estimates where available, and the anisotropic ones are, in most cases, the first reliable ones to appear in the literature. Nonadditive three-body dispersion coefficients for the Ne3, Ar3, Kr3, and Xe3 interactions are also calculated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463012
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  • 7
    Electronic Resource
    Electronic Resource
    Polarizabilities and hyperpolarizabilities of carbon dioxide (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4164-4171 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipole (α), quadrupole (C), and dipole–octopole (E) polarizabilities, the dipole–dipole–quadrupole (B) and second dipole (γ) hyperpolarizabilities, and the quadrupole (θ) and hexadecapole (Φ) moments are calculated for the ground state of CO2 at its equilibrium geometry. The values are obtained from fourth-order many-body perturbation theory energies of CO2 in the presence of various configurations of point charges. Electron correlation affects the longitudinal components more than the transverse ones; hence, electron correlation effects are greater for the anisotropies than for the isotropic averages of these properties. Our best vibrationless estimates for the isotropic values are α¯(approximately-equal-to)17.63 e2a20E−1h, C¯(approximately-equal-to)77.8 e2a40E−1h, B¯(approximately-equal-to)−2.1×102 e3a40E−2h, γ¯(approximately-equal-to)1.20×103 e4a40E−3h, and θzz(approximately-equal-to)−3.24 ea20. The quadrupole moment, mean dipole polarizability and hyperpolarizability are in satisfactory agreement with experiment. On the other hand, the polarizability anisotropy Δα(approximately-equal-to)14.3 e2a20E−1h agrees with experimental estimates based on Rayleigh scattering depolarization ratios but not with those based on the Kerr and Stark effects. Further theoretical and experimental work on the vibrational contributions to Δα is needed to resolve this discrepancy. The hexadecapole moment is small in magnitude, and is very sensitive to both basis set and electron correlation effects; its accurate prediction will be a challenge for quantum chemical methods.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458749
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  • 8
    Electronic Resource
    Electronic Resource
    Quadrupole polarizabilities and hyperpolarizabilities of Kr and Xe from fourth-order many-body perturbation theory calculations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7320-7323 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fourth-order Moeller–Plesset perturbation theory calculations on Kr and Xe atoms surrounded by strategically placed point charges are performed to predict the dipole (α1) and quadrupole (α2) polarizabilities, and the dipole–dipole–quadrupole (B) hyperpolarizabilities of Kr and Xe. A semiempirical value is thought to provide the best estimate for α1(Kr). Our recommended values for the other quantities are α1(Xe)=(27.7±0.3) e2 a20 E−1h, α2(Kr)=(99±2) e2 a40 E−1h, α2(Xe)=(210±6) e2 a40 E−1h, B(Kr)=−(343±10) e3 a40 E−2h, B(Xe)=−(812±24) e3 a40 E−2h.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455313
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  • 9
    Electronic Resource
    Electronic Resource
    Polarizabilities and hyperpolarizabilities of F2 (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 366-370 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipole (α), quadrupole (C), and dipole–octopole (E) polarizabilities, the dipole–dipole–quadrupole (B) and second dipole (γ) hyperpolarizabilities, and the quadrupole (aitch-theta) and hexadecapole (Φ) moments are calculated for the ground state of F2 at its equilibrium bond length. These properties are obtained from fourth-order Møller–Plesset perturbation theory energies of F2 in the presence of various configurations of point charges; the perturbation theory uses the self-consistent-field wave function for F2 perturbed by charges as the zeroth-order wave function. Our best vibrationless estimates for the isotropic averages are α¯=8.485 e2 a20 E−1h, C¯=23.588 e2 a40 E−1h, B¯=−84 e3 a40 E−2h, and γ¯=512 e4 a40 E−3h. The α¯ value is in good agreement with experiment, whereas our vibrationally corrected estimate of aitch-thetazz (approximately-equal-to)0.74 e a20 should be more accurate than the existing experimental estimates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456482
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  • 10
    Electronic Resource
    Electronic Resource
    Charge and intracule densities in singly excited heliumlike ions (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7132-7139 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The variation of the charge and intracule densities of singly excited states of two-electron ions with respect to spin multiplicity, nuclear charge, degree of excitation, and angular momentum quantum number is studied systematically. The n 1S, n 3S, n 1P, n 3P, n 1D, and n 3D states with n=3–6 are considered for all the ions from He through Ne8+ using highly accurate explicitly correlated wave functions. Special attention is paid to spin multiplicity differences, that is differences between the densities of a pair of states arising from the same electron configuration of the same ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464756
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