International Journal of Quantum Chemistry

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

Cover image for International Journal of Quantum Chemistry

March 1983

Volume 23, Issue 3

Pages fmi–fmii, v–v, 779–1119

  1. Masthead

    1. Top of page
    2. Masthead
    3. Editorial
    4. Articles
    1. Masthead (pages fmi–fmii)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230301

  2. Editorial

    1. Top of page
    2. Masthead
    3. Editorial
    4. Articles
    1. Editorial comments (page v)

      Per-Olov Löwdin, John R. Sabin and Michael Zerner

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230302

  3. Articles

    1. Top of page
    2. Masthead
    3. Editorial
    4. Articles
    1. Exponential factor optimization in characteristic function method for electrically charged particles (pages 779–787)

      Metin Demiralp

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230303

    2. Effective handling of a large configuration state function expansion for an MCSCF state and improved efficiency for two-electron integral transformations in MCSCF (pages 789–809)

      Jeppe Olsen and Danny L. Yeager

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230304

    3. Momentum space properties of atoms (pages 811–820)

      Anjali Harmalkar, Alfredo M. Simas, Vedene H. Smith Jr. and William M. Westgate

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230305

    4. A simple treatment of intermolecular interactions: Synthesis of ab initio calculations and combination rules (pages 821–834)

      J. Hoinkis, R. Ahlrichs and H.-J. Böhm

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230306

    5. C2V Insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model (pages 835–845)

      George D. Purvis III, Ron Shepard, Franklin B. Brown and Rodney J. Bartlett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230307

    6. Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect (pages 847–854)

      W. A. Sokalski, S. Roszak, P. C. Hariharan and Joyce J. Kaufman

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230308

    7. Contracted CI calculations of models for catalytic reactions involving transition metals (pages 855–863)

      M. Blomberg, U. Brandemark, L. Pettersson and P. Siegbahn

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230309

    8. Scattering in view of the Titchmarsh–Weyl theory (pages 865–874)

      Magnus Rittby, Nils Elander and Erkki Brändas

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230310

    9. Use of effective core potentials in perturbation corrections to the Koopmans theorem: Vertical ionization potentials of Cl2, ClN3, and ClNCO (pages 875–886)

      Stephen R. Langhoff, Richard L. Jaffe and Delano P. Chong

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230311

    10. Single versus double insertion in a simple intermolecular carbene reaction (pages 887–890)

      Karl Jug and P. C. Mishra

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230312

    11. Quantum study of the ground state of a series of unsaturated boron–nitrogen compounds by the MNDO method. I. Geometries and stabilities (pages 891–904)

      Boubekeur Maouche and José Gayoso

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230313

    12. Ordinary field-theoretic methods for self-consistent wave functions which describe bond formation and dissociation. II. Commutative coupling case (pages 905–914)

      Walter B. England

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230314

    13. Hypervirial theorems for some simple quantum chemistry systems (pages 915–919)

      Francisco M. Fernández and Eduardo A. Castro

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230315

    14. Recent advances in simple valence-bond theory and the theory of hybrid bond orbitals (pages 921–943)

      Zelek S. Herman

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230316

    15. Ab initioMO investigation of the ethanolamine–formic acid complex (pages 945–952)

      T. Šolmajer, M. Hodošček and Professor D. Hadži

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230317

    16. Computer-generated formulas for some three-center molecular integrals over Slater-type orbitals (pages 953–957)

      Herbert W. Jones

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230318

    17. Multiconfigurational Hartree–Fock response functions (pages 959–971)

      Poul Jørgensen, Peter Swanstrøm, Danny L. Yeager and Jeppe Olsen

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230319

    18. General variation method for the relativistic calculations of atoms and molecules (pages 973–979)

      Takashi Kagawa

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230320

    19. Application of the many-body perturbation theory by using localized orbitals (pages 981–990)

      Ede Kapuy, Zoltán Csépes and Cornelia Kozmutza

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230321

    20. Monte Carlo simulations of solid nitrogen in the isothermal–isobaric ensemble with an ab initioSCF–CI potential (pages 991–998)

      S. Romano, B. Jönsson and G. Karlström

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230322

    21. Application of the unitary group approach to crystal field theory (pages 999–1009)

      Wen Zhenyi

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230323

    22. Cumulative BK approximation as a method to select configurations for CI calculations of transition energies (pages 1011–1016)

      Marco Antonio Chaer Nascimento

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230324

    23. Scaling in pseudopotential theory (pages 1017–1024)

      R. Gáspár

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230325

    24. Electronic structure and luminescent properties of Cu+ and Ag+ impurity centers in NaCl (pages 1025–1032)

      C. Pedrini and H. Chermette

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230326

    25. Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator (pages 1033–1045)

      A. R. Engelmann and R. H. Contreras

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230327

    26. Application of AGP wave functions to the ground states of Li2 and CH+ (pages 1047–1056)

      Nils Elander, Erland Sangfelt, Henry Kurtz and Osvaldo Goscinski

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230328

    27. Structure of dislocation cores in the silicon crystal (pages 1057–1063)

      S. L. Altmann, A. Lapiccirella and K. W. Lodge

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230329

    28. Exchange, correlation, and band gaps in conjugated linear chains (pages 1065–1072)

      J. M. André, J. L. Brédas, B. Thémans and L. Piela

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230330

    29. Treatment of aperiodicity and correlation in polymers (pages 1073–1081)

      János J. Ladik

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230331

    30. Theoretical studies of molecular adsorption on metal surfaces (pages 1083–1090)

      B. I. Lundqvist, B. Hellsing, S. Holmström, P. Nordlander, M. Persson and J. K. Nørskov

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230332

    31. Hindered internal rotations in Van der Waals molecules and molecular crystals (pages 1091–1100)

      W. J. Briels, J. Tennyson, M. Claessens, Th. Van Der Lee and A. Van Der Avoird

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230333

    32. Electron localization in a finite one-dimensional chain (pages 1101–1109)

      Kazuyoshi Tanaka, Masataka Nagaoka and Tokio Yamabe

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230334

    33. Excited states of linear polyenes in the SCF–RPA method (pages 1111–1119)

      Marcello Baldo, Renato Pucci and Pasquale Tomasello

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560230335

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