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  • 1
    Electronic Resource
    Electronic Resource
    Nonrelativistic Compton scattering in Furry's picture. III. Kramers–Heisenberg transition amplitude by means of the complex-coordinate method (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 1456-1461 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The procedure for calculating the general Kramers–Heisenberg transition amplitude for scattering of light is presented. The procedure is based on L2 atomic structure calculations implemented within the framework of the complex-coordinate method, gives the transition amplitudes without explicit calculation of the final states, and includes the contribution from A¯ 2 terms, p¯A¯ terms to second order, and interference terms between these scattering contributions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451236
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    One-particle density matrices along the molecular bonds in linear molecules (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 8411-8419 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The bonding in a number of σ-bonded diatomic and linear triatomic molecules is interpreted in terms of the one-particle density matrix (ODM) along the bond axis. Special attention is drawn to the off-diagonal contributions of the ODM in a two-dimensional position space representation, which are shown to be indicative of a bonding or antibonding covalent interaction between the atomic centers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462293
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Reconstruction of the one-particle density matrix from expectation values in position and momentum space (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 8986-8994 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For the beryllium atom, it is demonstrated that coherent form factors F(k) can be insufficient for inferring the one-particle reduced density matrix (ODM). The description in terms of reciprocal form factors B(s) as the complementary momentum-space property is compared with the results for a least-squares fit to F(k) data. A virtually complete description of the true ODM may be obtained by using a combined data set, as can be shown by representing the ODM in spherically averaged form.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462256
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    A configuration-interaction-oriented implementation of the complex coordinate method (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 46 (1993), S. 365-374 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An implementation of the complex coordinate method is demonstrated that exploits a new technique for obtaining the matrix representation of the complex dilated Hamiltonian. The purpose is to make the complex coordinate method applicable together with standard numerical ab initio codes designed for large-scale calculations on many-electron atoms and/or molecules. No complex intergrals have to be calculated, and no changes of the standard codes are required even in the common case where the kinetic and potential energy components are not stored separately. Instead, two standard (real) CI calculations are used to generate the dilated (complex) CI matrix representation. The performance of the procedure is demonstrated in the context of the GAMESS program and applied to obtain the resonant structure of the Bethe surface pertinent to the absorption spectrum of the helium atom. © 1993 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560460304
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  • 5
    Electronic Resource
    Electronic Resource
    Methods for the calculation of spherically averaged Compton profiles with GTOs (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 213-223 
    Details
    ISSN: 0020-7608
    Keywords: Compton profile ; reciprocal form factor ; spherical average ; autocorrelation function ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: For the first time, an analytical and efficient algorithm for the evaluation of spherically averaged reciprocal form factors B(s)=〈B(s)〉Ω using Gauss-type basis functions is presented. The spherically averaged Compton profile is available by Fourier transformation of the reciprocal form factor. The algorithm has been successfully implemented in connection with the quantum chemistry codes GAMESS and CRYSTAL92, which perform Hartree-Fock calculations for molecules and solids. In addition, an analytical algorithm for the direct evaluation of spherically averaged Compton profiles and the moments 〈pν〉 (ν≥-1) via the momentum density is proposed for Gauss-type basis functions.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 213-223, 1997
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 6
    Electronic Resource
    Electronic Resource
    Finite and infinite Born-von Kármán regions (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 223-227 
    Details
    ISSN: 0020-7608
    Keywords: bloch functions ; born-von kármán region ; momentum space ; reciprocal space ; wave vectors ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An attempt is made to present the connection between periodic boundary conditions and discrete wave vectors in a systematic fashion, with the continuous wave vectors as an extreme special case. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 223-227, 1997
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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