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  • 1
    Electronic Resource
    Electronic Resource
    Organic Compounds of Uranium. V. Derivatives of Uranium(V) Alkoxides (1956)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 78 (1956), S. 6027-6030 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01604a019
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  • 2
    Electronic Resource
    Electronic Resource
    Organic Compounds of Uranium. VI. Uranium(VI) Alkoxides (1956)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 78 (1956), S. 6030-6032 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01604a020
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  • 3
    Electronic Resource
    Electronic Resource
    Organic Compounds of Uranium. I. 1,3-Dicarbonyl Chelates (1956)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 78 (1956), S. 2790-2792 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01593a038
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  • 4
    Electronic Resource
    Electronic Resource
    Vibrationally excited states and fragmentation geometries of NeN and ArN clusters, N=3–6, using hyperspherical coordinates (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 4242-4249 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We calculate the ground state and a class of zero orbital angular momentum (L=0) vibrationally excited state energies for NeN and ArN clusters using an adiabatic hyperspherical representation to solve the nuclear Schrödinger equation. The Schrödinger equation in the hyperangular coordinates is solved for a sequence of fixed hyperradii by diffusion Monte Carlo techniques, which determines the lowest effective potential curve. We monitor structural properties such as the pair and angle distribution as a function of the hyperspherical radius. These structural studies allow us to identify configurational changes as the N atom cluster fragments into an (N−1)-atom cluster plus an atom. We also determine separately the ground state of the full 3N-dimensional nuclear Schrödinger equation for the ground state, and compare the resulting structural properties with those calculated in the adiabatic hyperspherical approximation. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1288385
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  • 5
    Electronic Resource
    Electronic Resource
    Tunneling splittings in water trimer by projector Monte Carlo (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 2218-2226 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We demonstrate the Monte Carlo calculation of multidimensional tunnel splittings in the water trimer without the use of explicit nodal approximations. The calculations are made for the three-dimensional torsional model of the nonbonded hydrogen atom motions. We employ the projection operator imaginary time spectral evolution (POITSE) method, which requires specification of a set of projector operators. The permutation symmetry leading to exchange tunneling is incorporated into these projectors directly. We analyze the optimal choice of the real space vibrational coordinates with a comparative study of local vs nonlocal symmetry-adapted nuclear coordinates. Extraction of the lowest four sets of tunneling states yields good agreement with available discrete variable representation calculations. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480788
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  • 6
    Electronic Resource
    Electronic Resource
    Quantum Monte Carlo methods for rovibrational states of molecular systems (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 9067-9078 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present applications to molecular problems of a recently developed quantum Monte Carlo algorithm [Phys. Rev. E 55, 3664 (1997)] for the calculation of excited state energies of multi-dimensional quantum systems, employing a projection operator imaginary time spectral evolution (POITSE). The extraction of vibrational energies is demonstrated on a double well potential and on two coupled harmonic oscillators, and on excited rotational states of a rotating harmonic oscillator. All energies extracted by the quantum Monte Carlo algorithm are in good agreement with exact results, showing that the new method is very promising for the calculation of tunneling splittings, and of vibrational and rotational excitations in real multi-dimensional molecular systems. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475197
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  • 7
    Electronic Resource
    Electronic Resource
    Comparative study of He3, Ne3, and Ar3 using hyperspherical coordinates (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 2145-2158 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We calculate the L=0 ground and excited state energies for the rare gas trimers He3, Ne3, and Ar3. An adiabatic representation is adopted to solve the nuclear Schrödinger equation, in which the Schrödinger equation in hyperangular coordinates is solved at a series of fixed hyper-radii using B splines. We compare results obtained in a strict adiabatic approximation with nonperturbative coupled-adiabatic-channel calculations. Structural properties such as the pair and angle distributions are monitored as functions of the hyper-radius. These structural studies pinpoint the locus of configurational changes that occur as the trimer fragments into a diatom plus an atom. Analysis of the angular channel functions and their associated radial components permits an approximate classification of the vibrational spectrum. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.482027
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  • 8
    Electronic Resource
    Electronic Resource
    Monte Carlo hyperspherical description of helium cluster excited states (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8053-8067 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The J=0 many-body Schrödinger equation for 4HeN clusters with N=3–10 is solved numerically by combining Monte Carlo methods with the adiabatic hyperspherical approximation. We find ground state and excited state energies for these systems with an adiabatic separation scheme that reduces the problem to motion in a one-dimensional effective potential curve as a function of the hyperspherical radius R. We predict the number of J=0 bound states for these clusters, and also the He+HeN−1 elastic scattering lengths up to N=10. For N=5–10, these are the first such calculations reported. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481404
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  • 9
    Electronic Resource
    Electronic Resource
    Excited states of van der Waals clusters by projector Monte Carlo, with application to excitations of molecules in small 4Hen (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5789-5805 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We demonstrate the extraction of excited rovibrational state energies for quantum systems with up to 15 dimensions, using the recently developed projection operator imaginary time spectral evolution (POITSE) method. The technique is applied to a series of model van der Waals complexes of the form AB-Xn, n=1−3, with heavy AB and a weakly bound, light atom X. The selectivity of several types of molecule-fixed and space-fixed projectors and their relationship to the nature of the accessible excited states are studied by making comparison with discrete variable-finite basis representation (DVR-FBR) calculations for n=1. These also allow identification of excitations dominant in ground state infrared absorptions. The results suggest a propensity for space-fixed projectors to access states where the angular momentum of the diatomic AB dominates the overall angular momentum, while molecule-fixed projectors access primarily bending and stretching modes. The relevance of this observation for the interpretation of the rovibrational spectra of molecules embedded in large liquid helium clusters is discussed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478477
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  • 10
    Electronic Resource
    Electronic Resource
    Schriftenschau (1983)
    Springer
    Journal of ornithology 124 (1983), S. 447-458 
    Details
    ISSN: 1439-0361
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01640363
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