International Journal of Quantum Chemistry

Cover image for Vol. 115 Issue 23

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. You have free access to this content
    Effective hamiltonian crystal field: Present status and applications to iron compounds

    Andrei L. Tchougréeff, Alexander V. Soudackov, Jan van Leusen, Paul Kögerler, Klaus-Dieter Becker and Richard Dronskowski

    Article first published online: 7 OCT 2015 | DOI: 10.1002/qua.25016

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    Ideally, a molecule or a solid should be calculated/modeled using a single numerical method. However, the physical conditions in different parts of a complex molecule may be fairly different, thus requiring different approximations to describe them. The Effective Hamiltonian Crystal Field method is one of the earliest attempts of implementing this idea. This approach singles out the d-shells of transition metal complexes and represents an efficient and physically transparent tool for modeling them.

  2. Quantum tunneling effect in entanglement dynamics

    Feng Xu, Lei Zhang, Liyun Jiang, Lifu Bao and Hao Meng

    Article first published online: 5 OCT 2015 | DOI: 10.1002/qua.25013

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    Entanglement dynamics under classical and quantum conditions show remarkable differences. Quantum entanglement has a statistical characters with contribution from all trajectories. Quantum tunneling can reduce entanglement between two coupled particles. The nonlocal nature of quantum entanglement can be observed through the analysis of the contribution of the individual trajectories.

  3. Geometry of the canonical Van Vleck transformation

    Flemming Jørgensen

    Article first published online: 30 SEP 2015 | DOI: 10.1002/qua.24992

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    Any invertible map inline image from the zeroth-order eigenspace for a perturbation problem inline image to that of the exact eigenvectors defines an effective Hamiltonian. Immediate geometric intuition, founded on the shown simple figure, suggests a projection-mapping, a reflection in a mirror space inline image and a rotation. A fairly recent approach is developed further along such geometric lines by use of a new commutation relation. Several earlier results are reviewed in the light of this development.

  4. Chemisorption of thiol-functionalized metallocene molecules on Si(111)- Ag√3×√3 surface: A density functional theory study

    Sibel Ozkaya and Gokcen Birlik Demirel

    Article first published online: 23 SEP 2015 | DOI: 10.1002/qua.25020

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    The chemical adsorption properties of the thiol-functionalized metallocene molecules on the Si(111)-Ag√3×√3 surface have been theoretically investigated for different bindings models using DFT method. Calculations revealed that the adsorption energies of these metallocene molecules change independently by increasing the radios of inner core metal atoms. Both functional group and metal ion are important for the position of the molecule on the surface.

  5. Statistical method of generating envelopes of the electronic hot bands

    Dorota Bielińska-Wąż

    Article first published online: 22 SEP 2015 | DOI: 10.1002/qua.25007

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    High-precision experimental techniques and advanced quantum chemical calculations may provide information about detailed structure of molecular hot bands. However, in many applications it is sufficient to know the shapes of these spectra, given by their envelopes. The form of these envelopes may be derived in a simple way using methods of statistical spectroscopy.