International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 16

15 August 13

Volume 113, Issue 16

Pages i–iv, 1957–2018

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      Cover Image, Volume 113, Issue 16 (pages i–ii)

      Article first published online: 1 JUL 2013 | DOI: 10.1002/qua.24507

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      Detailed knowledge of how hydrogen sulfide (H2S) interacts with copper (Cu) surfaces helps to understand various reactions for the poisoning of Cu-based catalysts by sulfur (S) compounds. The theoretical work by Qian-Lin Tang on page 1992 clearly suggests that the dissociative adsorption of H2S on Cu(110) proceeds exclusively via stepwise hydrogen abstraction. In the reaction system, the bimolecular disproportionation channel of the SH intermediate plays the role of consuming the partial S product through the reverse process. Sulfur contamination of Cu is identified to be more serious on an open-than on a close-packed Cu surface.

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      Inside Cover, Volume 113, Issue 16 (pages iii–iv)

      Article first published online: 1 JUL 2013 | DOI: 10.1002/qua.24508

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      A finite fragment of the crystal lattice can be used as a model for the description of some properties of infinite crystal. In the approach presented by Mickhail V. Ryzhkov, Alexei Mirmelstein, Sung-Woo Yu, Brandon W. Chung, and James G. Tobin on page 1957, the crystal fragment is divided into two parts: the “core” (in blue) and the “shell”. The “shell” includes the atoms from 1 to 5 coordination spheres surrounding the “core”. The electron densities and the potential of the atoms in the “shell” are replaced by the corresponding values obtained for the crystallographically equivalent centers of the cluster “core”. This approach can be used successfully for the description of some properties of solid actinide compounds and is able to reproduce the relevant experimental features observed by resonant photoelectron spectroscopy (RESPES).

  2. Full Papers

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    2. Cover Image
    3. Full Papers
    1. Probing actinide electronic structure through pu cluster calculations (pages 1957–1965)

      Mickhail V. Ryzhkov, Alexei Mirmelstein, Sung-Woo Yu, Brandon W. Chung and James G. Tobin

      Article first published online: 26 FEB 2013 | DOI: 10.1002/qua.24417

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      Metallic plutonium is a unique material from a chemical point of view. A clear understanding of the electron distribution over s, p, d, and f states could increase the ability of scientists to explain some of its important chemical and physical properties. This article presents the results of cluster calculations of the changes in the Pu atomic configurations as a function of cluster size in cubic crystal using a fully relativistic method.

    2. Conformational preference and mechanism of decarboxylation of levodopa. A quantum dynamics/quantum mechanics study (pages 1966–1974)

      Shabaan A. K. Elroby, Ashour A. Ahmed and Rifaat H. Hilal

      Article first published online: 8 MAR 2013 | DOI: 10.1002/qua.24420

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      Aqueous protein chemistry is responsible for regulating vital biological functions in living beings. One of the major mechanisms for the irreversible destruction of amino acids is decarboxylation. The kinetics and mechanism of this process for the drug Levodopa is examined here by quantum chemical methods.

    3. Bimolecular nature of boron trifluoride catalyzed glycosylation of a galactosyl donor: The role of the acceptor (pages 1975–1980)

      Haichen Li and Yuanyuan Qiao

      Article first published online: 5 MAR 2013 | DOI: 10.1002/qua.24422

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      Catalyzed glycosylation of a galactosyl donor may allow many potentially useful and biologically important carbohydrates to be synthesized. However, the microscopic process behind it remains unclear. In this work, its core mechanism, a neighboring participation step, is computationally resolved. Seemingly this step involves only one reactant—the glycosyl donor; but surprisingly, it is catalyzed by another reactant—the alcohol-like glycosyl acceptor. That means that the reaction is actually bimolecular in nature.

    4. Nature of closed- and open-shell interactions between noble metals and rare gas atoms (pages 1981–1991)

      Zahra Jamshidi, Kiomars Eskandari and S. Mohammad Azami

      Article first published online: 16 MAR 2013 | DOI: 10.1002/qua.24427

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      Theoretical calculations are employed to characterize the interaction between open-shell and closed-shell noble metal and noble gas atoms. The nature of bonding is analyzed based on electronic charge and density distribution, and energy decomposition provides a qualitative and quantitative scheme that can be helpful for investigating these interactions.

    5. H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation (pages 1992–2001)

      Qian-Lin Tang

      Article first published online: 5 MAR 2013 | DOI: 10.1002/qua.24428

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      Copper (Cu)-based catalysts for the water–gas shift reaction are believed to expose a large proportion of Cu(110) planes. Sulfur poisoning is an issue in these catalysts. The present microkinetic investigation based on first-principles calculations represents the first theoretical attempt to map out the complete reaction network for hydrogen sulfide decomposition into S and H2 on Cu(110). All surface sites are covered by the S adatoms, produced from the direct dissociation of the SH intermediate.

    6. Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline) (pages 2002–2011)

      M. Merced Montero-Campillo and M. Natália D. S. Cordeiro

      Article first published online: 16 MAR 2013 | DOI: 10.1002/qua.24430

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      Experimental studies show that copper complexes can be effectively anchored into the pores of mesoporous solids, showing promising catalytic performances in several reactions, as for example the aziridination of olefins and in particular styrene. The mechanism of this reaction catalyzed by a bis(oxazoline) copper(I) complex is studied here in detail by means of DFT calculations in the homogeneous phase. The calculations reveal a wide diversity of reaction-pathways with comparable energetic profiles.

    7. Computation of screened two-electron matrix elements (pages 2012–2018)

      Ondřej Čertík and Peter Winkler

      Article first published online: 16 MAR 2013 | DOI: 10.1002/qua.24431

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      Numerical results are presented for various atoms and Debye lengths showing the opposing effects of electron–nucleus and electron–electron screening, which may induce ambiguity in physical properties extracted from experimental plasma data. Different expansion methods have their best convergence properties in vastly different regions of the Debye screening length. A new expansion approach is presented in the case of the Debye screening but can also be generalized to other screening potentials.

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