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  • 1
    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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  • 2
    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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  • 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
    Multipole moments, polarizabilities, and hyperpolarizabilities for N2 from fourth-order many-body perturbation theory calculations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 7623-7632 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: All multipole moment, polarizability, and hyperpolarizability tensors up to the fourth rank are calculated for the ground 1Σ+g state of N2 at its equilibrium bond length. These properties are obtained from fourth-order Møller–Plesset perturbation theory energies of N2 in the presence of various configurations of point charges. Electron correlation was found to affect the longitudinal components the most. Some of the anisotropies of these tensors change by as much as 105% upon inclusion of electron correlation. The results are in good agreement with all previous reliable theoretical and experimental values. The calculated values of the quadrupole–quadrupole (C) and dipole–octopole polarizabilities, and the dipole–dipole–quadrupole (B) and dipole–dipole–dipole–dipole (γ) hyperpolarizabilities are the most accurate ones available. Our best vibrationless estimates of the isotropic averages of these quantities are C¯=40.371 e2 a40 E−1h, B¯=−149 e3 a40 E−2h, and γ¯=830e4 a40 E−3h.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454327
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  • 6
    Electronic Resource
    Electronic Resource
    Very short-range interatomic potentials (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2186-2190 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: First-order united atom perturbation theory calculations of very short-range interactions between rare gas atoms are reported. These should prove useful because many of the state-of-the-art potentials have a spurious maximum at very small distances. Fits to these calculations are provided along with interpolation functions to smoothly connect them to the best available potentials for larger distances. Thirring bounds are computed for the first time. They readily reveal gross inadequacies in some potentials at very short range, but they are too weak to distinguish among potentials with the correct limiting behavior at R=0.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453144
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  • 7
    Electronic Resource
    Electronic Resource
    Asymptotic expansions of the electron momentum densities of the atoms from hydrogen through lawrencium (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 1212-1215 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first three coefficients in each of the small p Maclaurin and large p asymptotic expansions of the spherically averaged electron momentum densities of the ground states of the 103 neutral atoms from hydrogen through lawrencium, 73 atomic cations and 41 atomic anions are calculated from nonrelativistic self-consistent-field wave functions. These coefficients should be useful in the analysis of experimental Compton profiles. An analysis of the periodic behavior of these coefficients is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453301
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  • 8
    Electronic Resource
    Electronic Resource
    Asymptotic behavior of atomic momentals (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 5060-5062 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Knowledge of the large and small momentum transfer behavior of the electron momentum distribution is an important ingredient in the analysis of experimental isotropic Compton profiles. This behavior ultimately rests upon the asymptotic behavior of atomic momentals (momentum space orbitals). The small momentum Maclaurin expansion and the large momentum asymptotic expansion of atomic momentals with arbitrary angular momentum quantum number are derived in this paper. Their implications for momentum densities and Compton profiles are derived and discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452648
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  • 9
    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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  • 10
    Electronic Resource
    Electronic Resource
    What do kinetic energy anisotropies tell us about chemical bonding? II. First-row A2, AO, and AF diatomics (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 2845-2849 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The kinetic energy anisotropy is examined for 18 different diatomic molecules of the type A2, AO, and AF with A=Li, Be, B, C, N, O, and F. The dimensionless measure α=(Tz−Tx)/T, where Tz and Tx, respectively, are the bond-parallel and bond-perpendicular components of the total electronic kinetic energy T, is confirmed to be useful for interpretative studies. It is shown that the orbital values of α in free atoms depend only on the angular momentum quantum numbers, and can be expressed in terms of a Condon–Shortley coefficient. Comparison of α values for individual molecular orbitals with their free atom counterparts enables one to classify molecular orbitals in terms of their parent atomic orbitals. In favorable cases, α values can also be used to estimate the extent and nature of reorganization of each orbital upon bond formation. The total molecular value of α correlates roughly with the difference between the numbers of pσ and pπ electrons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451043
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