International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 9

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. Benchmark values of Shannon entropy for spherically confined hydrogen atom

    Li Guang Jiao, Li Rong Zan, Yong Zhi Zhang and Yew Kam Ho

    Version of Record online: 21 MAR 2017 | DOI: 10.1002/qua.25375

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    Information entropies in both position and momentum spaces are of great useful in investigating structures for confined systems. However, computation of their values is nontrivial even for the simplest atom. This work established benchmark values of the Shannon entropy for confined hydrogenic atoms in both ground and excited states. Similar variations among states with same nodal structures were revealed.

  2. Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

    Li Xia Zhao, Yuh Hijikata and Stephan Irle

    Version of Record online: 21 MAR 2017 | DOI: 10.1002/qua.25371

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    Substitutions of one Au atom in rhombohedral Au4 clusters by one transition metal M (M= Sc, Y, and Lu) atom induces an Au3M transformation to equilateral triangles, where the doping atoms occupy the center of the triangles, and Au3M units tend to take tetrahedral configurations in the Au32 cage. This insight on the structural influence of transition metal in gold nanoparticles could potentially impact the design and the applicability for catalytic reactions of such bimetallic materials.

  3. Lagrange function method for energy optimization directly in the space of natural orbitals

    Yu Wang, Jian Wang and Hans Lischka

    Version of Record online: 21 MAR 2017 | DOI: 10.1002/qua.25376

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    A Lagrange method to obtain the electronic energy directly in the space of natural orbitals is obtained by constructing Lagrange functions that contain constraints to force the off-diagonal elements of the one-particle density matrix to zero. This ensures that molecular orbitals converge to the natural orbitals simultaneously while the energy minimizes. The recently discovered “generalized Pauli conditions” for the occupation numbers are invoked to generate an initial approximation.

  4. Kinetic energy density for orbital-free density functional calculations by axiomatic approach

    Fahhad H. Alharbi and Sabre Kais

    Version of Record online: 13 MAR 2017 | DOI: 10.1002/qua.25373

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    An axiomatic approach is used to determine the physically acceptable forms for general D-dimensional kinetic energy density functionals. The presented approach can open a new route to search for physically acceptable kinetic energy density functionals and provide an essential step toward more accurate large-scale orbital free density functional theory calculations.

  5. Predicting the redox properties of uranyl complexes using electronic structure calculations

    Bharti Khungar, Ankita Roy, Anand Kumar, Biswajit Sadhu and Mahesh Sundararajan

    Version of Record online: 7 MAR 2017 | DOI: 10.1002/qua.25370

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    A cost-effective RI-MP2 method can be used as a very accurate predictive tool to study the redox properties of uranyl complexes. Ligand-based ionization is noted for U(VI) species, whereas metal-based ionization is observed for U(V) species. Within the density functional theory framework, it is found that the M06-2X functional can be employed as a computationally cheaper alternative to the RI-MP2 approach.