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  • 1990-1994  (12)
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  • 1
    Electronic Resource
    Electronic Resource
    From Intermolecular Potentials to the Spectra of van der Waals Molecules, and Vice Versa (1994)
    s.l. : American Chemical Society
    Chemical reviews 94 (1994), S. 1931-1974 
    Details
    ISSN: 1520-6890
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/cr00031a009
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Frequency-dependent polarizabilities and van der Waals coefficients of half-open-shell systems in the time-dependent coupled Hartree–Fock approximation (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 3389-3396 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present a derivation of time-dependent coupled Hartree–Fock (TDCHF) theory for the case of half-open shells. With this method frequency-dependent polarizabilities are calculated for the hydrogen and nitrogen atom, as well as for the diatomics CN, NH, and OH+. van der Waals coefficients of the half-open-shell systems with the H atom and the H2 molecule are computed. Other dispersion coefficients for dimers consisting of these monomers are available upon request.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458818
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Near-infrared spectrum and rotational predissociation dynamics of the He–HF complex from an ab initio symmetry-adapted perturbation theory potential (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2825-2835 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Starting from an ab initio symmetry-adapted perturbation theory potential energy surface we have performed converged variational and close-coupling calculations of the bound rovibrational states and of the positions and widths of rotationally predissociating resonances of HeHF and HeDF van der Waals complexes. The energy levels were used to compute transition frequencies in the near-infrared spectra of these complexes corresponding to the simultaneous excitation of vibration and internal rotation in the HF(DF) subunit in the complex. The computed transition energies and other model independent characteristics of the near-infrared spectra are in excellent agreement with the results of high-resolution measurements of Lovejoy and Nesbitt [C. M. Lovejoy and D. J. Nesbitt, J. Chem. Phys. 93, 5387 (1990)]. In particular, the ab initio potential predicts dissociation energies of 7.38 and 7.50 cm−1 for HeHF and HeDF, respectively, in very good agreement with the Lovejoy and Nesbitt results of 7.35 and 7.52 cm−1. The agreement of the observed and calculated linewidths is less satisfactory. We have found, however, that the linewidths are very sensitive to the accuracy of the short-range contribution to the V1(r,R) term in the anisotropic expansion of the potential. By simple scaling of the latter component we have obtained linewidths in very good agreement with the experimental results. We have also found that this scaling introduces a very small (2%) change in the total potential around the van der Waals minimum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467597
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Symmetry-adapted perturbation theory calculation of the He–HF intermolecular potential energy surface (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2811-2824 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Symmetry-adapted perturbation theory has been applied to compute the HeHF intermolecular potential energy surface for three internuclear distances in the HF subunit. The interaction energy is found to be dominated by the first-order exchange contribution and by the dispersion energy (including the intramonomer correlation effects). However, smaller corrections as the electrostatics, induction, and second-order exchange are found to be nonnegligible, and the final shape of the potential results from a delicate balance of attractive and repulsive contributions due to the four fundamental intermolecular interactions: electrostatics, exchange, induction, and dispersion. For a broad range of He–HF configurations the theoretical potential agrees very well with the empirical potential of Lovejoy and Nesbitt [C. M. Lovejoy and D. J. Nesbitt, J. Chem. Phys. 93, 5387 (1990)], which was adjusted to reproduce the near-infrared spectrum of the complex. Our potential has a global minimum of εm=−39.68 cm−1 for the linear He–HF geometry at Rm=6.16 bohr, and a secondary minimum of εm=−36.13 cm−1 for the linear He–FH geometry at Rm=5.59 bohr. These values are in very good agreement with the corresponding empirical results: εm=−39.20 cm−1 and Rm=6.17 bohr for the global minimum, and εm=−35.12 cm−1 and Rm=5.67 bohr for the secondary minimum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467596
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  • 5
    Electronic Resource
    Electronic Resource
    Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2–rare gas interactions (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7140-7144 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Effective states arising from variational perturbation calculations in a full configuration interaction basis are used to calculate dynamic multipole polarizabilities for H2 at seven different bond lengths. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic C6, C8, and C10 dispersion coefficients for H2–X (X=He, Ne, Ar, Kr, Xe) interactions. The results are generally in good agreement with previous semiempirical estimates where available.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464757
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    Paper (German National Licenses)
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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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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Many-body perturbation theory of frequency-dependent polarizabilities and van der Waals coefficients: Application to H2O–H2O and Ar–NH3 (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5592-5606 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Correlation contributions to the multipole moments and frequency dependent polarizabilities of molecules are described within the framework of time-dependent coupled Hartree–Fock and many-body perturbation theory. Computationally feasible expressions are given for the "true'' correlation contributions to the multipole moments and frequency dependent polarizabilities. The polarizabilities of argon, ammonia and water and the van der Waals induction and dispersion coefficients of H2O–H2O and Ar–NH3 are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463767
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Collective properties of129Cs (1991)
    Springer
    The European physical journal 340 (1991), S. 29-33 
    Details
    ISSN: 1434-601X
    Keywords: 27.60.+ j ; 25.70.-z ; 21.10.Re
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract High-spin properties of129Cs have been investigated following116Cd(18O, p4nγ) and122Sn(11B, 4nγ) reactions. Rotational bands built on h11/2,g7/2, and d5/2 singleproton states were observed. At higher spins, band-crossings attributed to the alignment of h11/2 neutrons were observed. A comparison with total Routhian cranking calculations support this interpretation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01284477
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    Paper (German National Licenses)
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  • 9
    Electronic Resource
    Electronic Resource
    Yrast band spectroscopy of155Gd and157Dy (1993)
    Springer
    The European physical journal 345 (1993), S. 121-122 
    Details
    ISSN: 1434-601X
    Keywords: 21.10.Re ; 23.20.Lv ; 27.70.+q
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The yrast bands of155Gd and157Dy have been observed to high spins (I∼25–40). The systematic properties of the N=91 isotones with particular reference to the second i13/2 neutron and first h11/2 proton alignments are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01290347
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  • 10
    Electronic Resource
    Electronic Resource
    Two proton high-spin excitations and dipole bands in192Hg (1994)
    Springer
    The European physical journal 348 (1994), S. 87-93 
    Details
    ISSN: 1434-601X
    Keywords: 27.80.+w ; 21.10.Hw ; 21.60.Ev
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The192Hg nucleus was populated in the160Gd(36S, 4n) reaction at a beam energy of E=159 MeV. Emittedγ-rays were detected with the EUROGAM array comprising 43 Compton-suppressed large volume Ge detectors. The level scheme of192Hg has been extended up to an excitation energy of E=10.4 MeV and spin I=34 ħ. Two new structures, made of competing ΔI=1 and ΔI=2 transitions have been observed and their connexions with the low-lying levels established. Their lowest levels are located at 6.304 MeV and 6.879 MeV excitation energy. The experimental results are compared with mean-field HF+BCS calculations. It is proposed that the new structures originate from deformation-aligned quasi-proton excitations π(i13/2 * h9/2)K=11 andπ (h9/2) K=8 2 , coupled to rotation-aligned quasi-neutron ν(i13/2)n and quasi-proton π(h11/2)2 excitations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01289594
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