International Journal of Quantum Chemistry

Copyright © 2013 Wiley Periodicals, Inc., A Wiley Company

Cover image for International Journal of Quantum Chemistry

May 1982

Volume 21, Issue 5

Pages fmi–fmii, 771–943

  1. Masthead

    1. Top of page
    2. Masthead
    3. Articles
    4. Letter to the Editors
    5. Book Review
    6. Announcement
    1. Masthead (pages fmi–fmii)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210501

  2. Articles

    1. Top of page
    2. Masthead
    3. Articles
    4. Letter to the Editors
    5. Book Review
    6. Announcement
    1. Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. I. Simple catacondensed systems (pages 771–778)

      Sherif El-Basil

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210502

    2. Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. II. Benzenoid systems having four to seven fused benzene rings: “Pseudodegenerate” states (pages 779–792)

      Sherif El-Basil

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210503

    3. Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. III. Nonalternate and nonbenzenoid hydrocarbons (pages 793–797)

      Sherif El-Basil

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210504

    4. Ab initio calculations on sulfur-containing compounds. I. Uniform quality basis sets for sulfur: Total energies and geometries of H2S (pages 799–811)

      R. A. Poirier, R. Daudel, P. G. Mezey and I. G. Csizmadia

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210505

    5. CNDO/2 calculations of relaxation and reconstruction of diamond and silicon [111] surfaces (pages 813–822)

      I. Ĺszló

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210506

    6. Diagram approach to group algebraic methods (pages 823–831)

      R. J. Black and G. E. Stedman

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210507

    7. Critical examination of approximate LCAOMO methods. I. Reasons for the failure of the CNDO and INDO methods in theoretical conformational analysis of conjugated compounds (pages 833–843)

      P. Birner and H.-J. Hofmann

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210508

    8. Calculation of relaxed orbital binding energies in atoms: Zinc and cadmium (pages 845–849)

      M. P. Das

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210509

    9. Semiempirical molecular orbital calculations on octahedral aquo complexes of transition metal ions: σ-donor ability of water (pages 851–855)

      Sankar Prasad Bhattacharyya

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210510

    10. Feenberg scaling and higher-order invariants in Rayleigh–Schrödinger perturbation theory (pages 857–860)

      Kamal Bhattacharyya

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210511

    11. Charge and spin correlation structures of conjugated π systems: Analysis of full CI wave functions of the PPP hamiltonian (pages 861–874)

      Katsufumi Hashimoto

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210512

    12. Hypervirial analysis of enclosed quantum mechanical systems. IV. Further comments (pages 875–884)

      Francisco M. Ferńndez and Eduardo A. Castro

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210513

    13. Reduced local energy as a criterion for the accuracy of approximate Hartree–Fock wave functions. Application to H2O and CH4 (pages 885–897)

      Hans H. Grelland and Jan Almlöf

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210514

    14. Theory of the electron distribution in compressed atoms at high temperatures (pages 899–903)

      P. Csavinszky

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210515

    15. Scaled one-electron hamiltonian model for open-shell LCAO–MO–SCF calculations: Comparison with the restricted open-shell method of roothaan (pages 905–915)

      Manas Banerjee and Sankar Prasad Bhattacharyya

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210516

    16. Cluster CPA calculations for infinite and half–infinite chains and applications to coupled polymer chains (pages 917–926)

      R. S. Day and J. Ladik

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210517

    17. Virial fragments and the Hohenberg–Kohn functional (pages 927–935)

      Eduardo V. Ludeña and Vladimiro Mujica

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210518

  3. Letter to the Editors

    1. Top of page
    2. Masthead
    3. Articles
    4. Letter to the Editors
    5. Book Review
    6. Announcement
    1. Comment on hypervirial relations for bounded systems (pages 937–938)

      Robert J. Swenson

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210519

    2. Simple derivation of the potential energy gradient for an arbitrary electronic wave function (pages 939–940)

      Trygve Ulf Helgaker

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210520

  4. Book Review

    1. Top of page
    2. Masthead
    3. Articles
    4. Letter to the Editors
    5. Book Review
    6. Announcement
    1. Understanding physical chemistry. By Arthur W. Adamson, Benjamin/Cummings, 1980. Price: $9.95 (page 941)

      Sten Lunell

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210521

  5. Announcement

    1. Top of page
    2. Masthead
    3. Articles
    4. Letter to the Editors
    5. Book Review
    6. Announcement
    1. You have free access to this content
      Announcements (page 943)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560210522

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