International Journal of Quantum Chemistry

Cover image for Vol. 112 Issue 23

5 December 2012

Volume 112, Issue 23

Pages i–ii, 3661–3719

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Tutorial Reviews
    4. Full Papers
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      Cover Image, Volume 112, Issue 23 (pages i–ii)

      Article first published online: 19 OCT 2012 | DOI: 10.1002/qua.24348

      Thumbnail image of graphical abstract

      The figure shows the frontier molecular orbital interaction for transition states TS2 and TS3, where the orbital interaction of the metal atom Ta and non-metallic atoms (C, N, and H) can be seen. The work by Yongcheng Wang and colleagues on page 3685 involves multi-spin state potential surface non-adiabatic reaction kinetics theoretical calculations, where the transition metal catalyzed spin-forbidden reaction that occurs among the small molecules is selected as the research system. The results of the calculation can serve as a reliable, practical calculating model and analysis method for catalyst selection and design and catalytic reaction dynamics research.

  2. Tutorial Reviews

    1. Top of page
    2. Cover Image
    3. Tutorial Reviews
    4. Full Papers
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      Spin in density-functional theory (pages 3661–3684)

      Christoph R. Jacob and Markus Reiher

      Article first published online: 22 AUG 2012 | DOI: 10.1002/qua.24309

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      This Tutorial Review outlines the foundations of density-functional theory (DFT) applied to open-shell systems, both in the non-relativistic case and within the relativistic theory. The role of the spin density as well as possibilities for targeting specific spin states are discussed, together with some possible future directions for Spin-DFT.

  3. Full Papers

    1. Top of page
    2. Cover Image
    3. Tutorial Reviews
    4. Full Papers
    1. A two-state reactivity rationale for the reaction of ta atom with acetonitrile in the gas phase (pages 3685–3690)

      Dafang Ji, Yongcheng Wang, Yanzi Jin, Lngling Lv, Cuilan Wang and Jingyan Nian

      Article first published online: 6 MAR 2012 | DOI: 10.1002/qua.23287

      Thumbnail image of graphical abstract

      The chemistry of group transition metals with hydrocarbons involves the interaction of multiple potential energy surfaces, often accompanied by the process of spin-inversion. First-principles calculations are here employed to gain insight into this mechanism, in particular looking at the C-CN activation reaction of acetonitrile with gas-phase Ta.

    2. The conformational preferences of acylphloroglucinols—a promising class of biologically active compounds (pages 3691–3702)

      Mwadham M. Kabanda and Liliana Mammino

      Article first published online: 23 FEB 2012 | DOI: 10.1002/qua.24012

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      The conformational preferences of acylphloroglucinols have been investigated on 118 different molecular structures, selected to represent the more common structural features of the whole class of compounds, as well as features characterizing some relevant subsets. Calculations considered four media: vacuum, chloroform, acetonitrile, and water. The identified patterns provide guidelines for realistic predictions of the conformational preferences of other acylphloroglucinol molecules.

    3. Vibrational energies of H2+ using fully nonadiabatic wavefunctions (pages 3703–3705)

      Steven A. Alexander and Robert L. Coldwell

      Article first published online: 16 MAR 2012 | DOI: 10.1002/qua.24039

      Thumbnail image of graphical abstract

      The lowest vibrational states of the H2+ molecule are calculated without assuming the Born Oppenheimer approximation. Simple explicitly correlated wavefunctions are shown to accurately describe the nodes of these states and thus can be used to obtain accurate energies using a small number of adjustable parameters. This approach can be extended to the calculation of vibrational wavefunctions for more complex molecules.

    4. Approximate analytical versus numerical solutions of Schrödinger equation under molecular Hua potential (pages 3706–3710)

      H. Hassanabadi, B. H. Yazarloo, S. Zarrinkamar and M. Solaimani

      Article first published online: 19 MAR 2012 | DOI: 10.1002/qua.24064

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      Numerical solutions of the Schrodinger equation are commonly used in quantum chemistry. In this manuscript, analytical solutions of the D-dimensional Schrodinger equation under the molecularly relevant Hua potential are developed using supersymmetry quantum mechanics. The results of this process showed good agreement with a finite difference numerical solution.

    5. Mechanistic models for the intramolecular hydroxycarbene–formaldehyde conversion and their intermolecular interactions: Theory and chemistry of radicals, mono-, and dications of hydroxycarbene and related configurations (pages 3711–3719)

      Henk M. Buck

      Article first published online: 13 APR 2012 | DOI: 10.1002/qua.24127

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      Hydroxycarbene-formaldehyde is a fascinating system for studying intra- and intermolecular reactions with spectroscopy and quantum-chemical calculations. Hydroxycarbene is a divalent carbon demonstrating fast proton tunneling. From this key compound, corresponding divalent methylene dications can be derived demonstrating unique physicochemical properties. An exclusive example is the in-plane mechanism for a nucleophilic substitution via an intermediate as the aryl-substituted methylene dication R1R2C2+.This reaction type differs fundamentally from the well-known classical SN2 reaction.

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