International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 15

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals

    Patrick Chaquin, Yves Canac, Christine Lepetit, Davit Zargarian and Remi Chauvin

    Version of Record online: 23 JUN 2016 | DOI: 10.1002/qua.25174

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    Molecular orbital energy derivatives with respect to a given bond length provides a simple criterion of bonding/antibonding character of the orbital with respect to this bond in diatomic and polyatomic molecules. For example, the HOMO lone pair of CO and the HOMO-2 one of CH3CN are found antibonding, whereas the HOMO of N2 is found bonding. This method appears as a useful tool to rationalize the effects of donor–acceptor interactions.

  2. Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

    Libor Veis, Jakub Višňák, Hiroaki Nishizawa, Hiromi Nakai and Jiří Pittner

    Version of Record online: 22 JUN 2016 | DOI: 10.1002/qua.25176

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    While the best known classical algorithm for full configuration interaction scales exponentially, algorithms for a quantum computer provide polynomial scaling (i.e. are efficient). This also allows for efficient beyond-Born-Oppenheimer full configuration interaction calculations. Two isotopomers of the hydrogen molecule (H2, HT) were chosen as representative examples and calculations of the lowest rotationless vibrational transition energies were simulated.

  3. Thiocyanate-free ruthenium(II) tetrabenzoporphyrin sensitizers for photoelectrochemical cell: A DFT/TD-DFT probe for stability of axial donor ligands

    Jin-Yu Lv, Yuan-Ru Guo, Dong-Mei Su, Ming-Jing Zhang and Qing-Jiang Pan

    Version of Record online: 16 JUN 2016 | DOI: 10.1002/qua.25182

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    Ruthenium porphyrin complexes with phenyl axial groups, replacing isothiocyanato donors, were examined using DFT/TD-DFT approach, which show stronger interaction between Ru and axial groups, more positive oxidation potentials and more intense Q absorption bands. The newly designed sensitizers are anticipated to be promising in dye-sensitized solar cells.

  4. Energy-surfaces from the upper bound of the Pauli kinetic energy

    Kati Finzel, Joel Davidsson and Igor A. Abrikosov

    Version of Record online: 14 JUN 2016 | DOI: 10.1002/qua.25181

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    Orbital-free calculations have gained much interest over recent years as they promise a reliable physical description of the system at low computational cost. In this study the upper bound of the Pauli kinetic energy is tested as a suitable replacement for the exact Pauli kinetic energy for application in orbital-free calculations.

  5. Electron density properties and metallophilic interactions of gold halides AuX2 and Au2X (X = F–I): Ab Initio calculations

    Xinying Li and Junxia Cai

    Version of Record online: 14 JUN 2016 | DOI: 10.1002/qua.25183

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    “Superhalogens” are clusters consisting of a metal atom surrounded by electronegative atoms that display extremely high electronic affinity. The nature of the Gold-halogen interaction in Gold-containing superhalogens is investigated from first-principles. The overlap of spd hybrid orbitals in gold and sp hybrid orbitals in the halogen dominate the metallophilic interaction. The contributions of the halogen increase from the lighter F to heavier I, with increasingly covalent bond character.