International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 13

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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  • Current Issue:July 5, 2015

    Volume 115, Issue 13

  • June 15, 2015

    Volume 115, Issue 12

  • June 5, 2015

    Volume 115, Issue 11

    Special Issue: Theoretical Chemistry in China

  • May 15, 2015

    Volume 115, Issue 10

    Special Issue: Theoretical Chemistry in China

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    Volume 115, Issue 9

    Special Issue: Theoretical Chemistry in China

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Recently Published Articles

  1. You have free access to this content
    Structure of the one-electron reduced density matrix from the generalized Pauli exclusion principle

    Romit Chakraborty and David A. Mazziotti

    Article first published online: 15 MAY 2015 | DOI: 10.1002/qua.24934

    Thumbnail image of graphical abstract

    The Pauli exclusion principle requires that the occupations of the orbitals lie between zero and one. These Pauli conditions hold for one-electron reduced density matrices (1-RDMs) from both open and closed quantum systems. More than 40 years ago, it was recognized that there are additional conditions on the 1-RDM for closed quantum systems. The violation of the generalized Pauli principle is discussed as a sufficient condition for the openness of a many-electron quantum system.

  2. You have free access to this content
    Quantumness of correlations and Maxwell's demon in molecular excitations created by neutron scattering

    C. A. Chatzidimitriou-Dreismann

    Article first published online: 15 MAY 2015 | DOI: 10.1002/qua.24935

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    Modern neutron scattering instruments provide a “two-dimensional spectroscopy”, measuring not only the energy of a molecular excitation but also the momentum transfer causing the excitation. Experiments with H2O (ice, single molecules) and other systems reveal a thus far unknown quantum-correlation property involving the molecule's environment. Applying quantum-information concepts, like ‘discord’ and ‘Maxwell's demon’, a striking “anomalous” Q-E-spectral position of several excitations is qualitatively explained.

  3. Rapid evaluation of molecular integrals with ETOs

    John Scales Avery and James Emil Avery

    Article first published online: 10 MAY 2015 | DOI: 10.1002/qua.24924

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    Exponential-type orbitals (ETOs) can accurately represent wave function behavior near to atomic nuclei, as well as long-distance exponential decay. Gaussians fail in both respects, but are used because of computational speed and convenience. This article discusses a method for very rapid evaluation of difficult molecular integrals using ETOs. The method uses the four-dimensional generalization of spherical harmonics. A variation of the method can be used in the analysis of high-quality X-ray diffraction data.

  4. Spherical confinement of coulombic systems inside an impenetrable box: H atom and the Hulthén potential

    Amlan K. Roy

    Article first published online: 10 MAY 2015 | DOI: 10.1002/qua.24929

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    Spherical confinement of Coulombic systems within an impenetrable wall has generated much current interest. The properties of such systems differ significantly from their corresponding unconfined counterparts. A generalized pseudospectral method offers accurate, reliable results for two such important systems, namely the H atom and Hulthen potential. Energy spectrum, energy ordering, polarizability, and critical cage radius show interesting changes with variation in cavity size.

  5. Active space and basis set effects in CASPT2 models of the 1,3-butadiene-ethene cycloaddition and the 1,3-butadiene dimerization

    David L. A. Scarborough, Rika Kobayashi, Christopher D. Thompson and Ekaterina I. Izgorodina

    Article first published online: 30 APR 2015 | DOI: 10.1002/qua.24933

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    In complete active space studies on the butadiene-ethene cycloaddition and the butadiene dimerization, no systematic consideration so far has been given to the selection of either active space or basis set and their effect on the corresponding reaction barrier. Benchmark calculations indicate that the dependence of reaction barriers on basis set and active space size is minimal. CASPT2 results also suggest a preference for the concerted mechanism for this reaction.

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