International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Supplement: Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Computational Methods

12 March 1987

Volume 32, Issue S21

Pages fmi–fmi, 1–766

  1. Masthead

    1. Top of page
    2. Masthead
    3. Introduction
    4. List of Participants
    5. Articles
    6. Abstracts
    1. Masthead (page fmi)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320701

  2. Introduction

    1. Top of page
    2. Masthead
    3. Introduction
    4. List of Participants
    5. Articles
    6. Abstracts
    1. You have free access to this content
      Introduction (page 1)

      P. O. Löwdin, N. Y. Öhrn, J. R. Sabin and M. C. Zerner

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320702

  3. List of Participants

    1. Top of page
    2. Masthead
    3. Introduction
    4. List of Participants
    5. Articles
    6. Abstracts
    1. You have free access to this content
      List of participants (pages 3–11)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320703

  4. Articles

    1. Top of page
    2. Masthead
    3. Introduction
    4. List of Participants
    5. Articles
    6. Abstracts
    1. Remarks at the Sanibel Symposium, Marineland, Florida, March 18, 1987 (pages 13–14)

      Magnus Faxen

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320704

    2. Theory of condensed matter and new materials (pages 15–29)

      L. Fritsche

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320705

    3. Theory of quasiparticle energies: Band gaps and excitation spectra in solids (pages 31–44)

      Steven G. Louie and Mark S. Hybertsen

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320706

    4. n-Point green's functions in the Anderson model (pages 55–64)

      F. Mancini, M. Marinaro and Y. Nakano

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320708

    5. On the possibility of negative U systems for transition metals impurities in semiconductors (pages 73–78)

      Ronaldo Mota and Adalberto Fazzio

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320710

    6. Dielectric response to an acceptor ion in a Ga1−xA1xAs/GaAs/Ga1−xA1xAs quantum well (pages 79–87)

      P. Csavinszky and A. M. Elabsy

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320711

    7. Ground state electronic properties of Fe-B complex pair in silicon (pages 89–97)

      L. V. C. Assali and J. R. Leite

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320712

    8. The influence of hydrogen in the magnetism of Pd3Fe (pages 99–103)

      E. Z. Da Silva and C. A. Kuhnen

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320713

    9. Band structure of silicon by the self-consistent variational cellular method (pages 105–113)

      A. T. Lino, E. K. Takahashi, J. R. Leite and A. C. Ferraz

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320714

    10. Pathological aspects of restricted Hartree–Fock band calculations for metallic chains (pages 115–129)

      Joseph Delhalle and Jean-Louis Calais

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320715

    11. Brillouin zone treatment in total energy calculations of Peierls distorted chains (pages 131–136)

      J. W. Mintmire and C. T. White

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320716

    12. Perturbational approach to aperiodicity of polymer systems (pages 137–151)

      Akira Imamura and Yuriko Aoki

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320717

    13. Spectroscopic analysis of the conformations of polyaniline oligomers (pages 153–162)

      C. B. Duke, A. Paton and W. R. Salaneck

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320718

    14. Density functional theory formalism (pages 171–180)

      Jaime Keller and Eduardo Ludeña

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320720

    15. Density functional rationale of chemical reaction coordinate (pages 181–190)

      Akitomo Tachibana

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320721

    16. Scattering of fast electrons and X-rays from CO2 molecules (pages 217–227)

      Arvind Kumar Jain, A. N. Tripathi, Vedene H. Smith Jr. and Ajit J. Thakkar

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320724

    17. Kinetics of charge transfer at metal electrolyte interfaces: From classical to quantum statistics (pages 245–249)

      L. Blum, M. Quijada and P. P. Schmidt

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320727

    18. Theory of electron degradation and yields of initial molecular species produced by ionizing radiation (pages 251–266)

      Mitio Inokuti, Michael A. Dillon and Mineo Kimura

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320728

    19. Semiempirical relationship for the total cross section for electron scattering in atoms and molecules (pages 307–311)

      José Carlos Nogueira and José Eduardo Chaguri

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320732

    20. Electron transfer in a microscopically inhomogeneous medium (pages 313–319)

      Ilya Rips and Joshua Jortner

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320733

    21. A dynamical approach to electron transfer reactions (pages 321–339)

      E. Deumens, Y. Öhrn and L. Lathouwers

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320734

    22. Theoretical calculation of the capacity of an electrode/liquid electrolyte interface (pages 355–362)

      E. E. Mola and J. L. Vicente

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320736

    23. Long-range interactions between probes, particles, and surfaces (pages 363–375)

      R. H. Ritchie and J. R. Manson

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320737

    24. Rotational predissociation dynamics in weakly bound molecular systems: The Ar[BOND]N2 and Ar[BOND]O2 examples (pages 389–405)

      F. A. Gianturco, G. Delgado-Barrio, O. Roncero and P. Villarreal

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320739

    25. Solution of the integral Dirac equation in momentum space (pages 417–423)

      Yasuyuki Ishikawa, Wilfredo Rodriguez and S. A. Alexander

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320741

    26. The Husimi function for electron distributions (pages 435–456)

      Mark E. Casida, John E. Harriman and James L. Anchell

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320743

    27. Electron affinities of states of Sc and Cu (pages 457–468)

      Donald R. Beck, Ziyong Cai and George Aspromallis

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320744

    28. Applying electron propagator theory to electron affinities (pages 469–473)

      J. V. Ortiz

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320745

    29. Calculation of spectra and spin–spin coupling constants using a coupled–cluster polarization propagator method (pages 475–485)

      Jan Geertsen, Jens Oddershede and Gustavo E. Scuseria

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320746

    30. Coupled-cluster evaluation of geometrical derivatives of properties using nonrelaxed orbitals (pages 487–493)

      Hideo Sekino and Rodney J. Bartlett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320747

    31. Geometry optimization of organometallic complexes: A study of basis sets (pages 503–512)

      Rodney L. Williamson and Michael B. Hall

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320749

    32. A new symmetric group program for direct configuration interaction studies of molecules (pages 513–521)

      Annette Guldberg, Sten Rettrup, Gian Luigi Bendazzoli and Paolo Palmieri

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320750

    33. On the use of an extended nucleus in Dirac–Fock Gaussian basis set calculations (pages 523–532)

      Yasuyuki Ishikawa and H. M. Quiney

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320751

    34. Studies in the paired orbital method. I (pages 533–538)

      R. Pauncz, B. Kirtman and W. E. Palke

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320752

    35. Excited state properties utilizing effective core potentials (pages 539–545)

      Patricia A. Kilzer and Henry A. Kurtz

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320753

    36. Some comments on the alteration of the Coulomb bound states by a barrier perturbation (pages 555–562)

      Mario A. Natiello, Erkki J. Braändas and Alejandro R. Engelmann

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320755

    37. Effect of vibronic coupling on the long range intermolecular interaction (pages 569–572)

      Tokio Yamabe and Yoshihiro Asai

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320757

    38. Electron localization in clusters (pages 573–587)

      Uzi Landman, R. N. Barnett, C. L. Cleveland, Dafna Scharf and Joshua Jortner

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320758

    39. On the hybridization in some archimedean carbon clusters (pages 589–593)

      K. Kovačević, A. Graovac and D. Babić

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320759

    40. Properties of the BCl molecule studied by fourth-order many-body perturbation theory (pages 595–602)

      Florian Müller-Plathe and Geerd H. F. Diercksen

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320760

    41. Ab initio studies of hyponitrous acid (pages 603–612)

      Richard E. Brown, G. David Mendenhall and Rodney J. Bartlett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320761

    42. Study of the conformation of the dilithioacetylene molecule (pages 613–621)

      Andrzej Jaworski, Willis B. Person, Ludwik Adamowicz and Rodney J. Bartlett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320762

    43. Ab initio MRD-CI calculations for the propagation step of cationic polymerization of oxetanes based on localized orbitals (pages 623–643)

      Joyce J. Kaufman, P. C. Hariharan and Phillip B. Keegstra

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320763

    44. Schrödinger's equation and continued fractions (pages 699–712)

      David R. Masson

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320769

    45. The freeon unitary group procedure and the structure of matter (pages 713–728)

      F. A. Matsen

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320770

    46. Closed formulas for one- and two-center harmonic oscillator integrals (pages 729–735)

      A. Palma, L. Sandoval and J. Morales

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320771

    47. Photoelectron spectra of some compounds containing the trifluoromethyl group (pages 737–742)

      T. Cvitaš, I. Novak and L. Klasinc

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320772

    48. Transition to global stochasticity in a driven Morse oscillator (pages 743–748)

      J. M. Yuan and Yan Gu

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320773

  5. Abstracts

    1. Top of page
    2. Masthead
    3. Introduction
    4. List of Participants
    5. Articles
    6. Abstracts
    1. Approach to equilibrium and Lyapunov converters (pages 749–750)

      Juraj Kumičák and Erkki Brändas

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320774

    2. Quantum chemical calculations on ion pairs. II. Structure of haloacetic acids in aqueous solution (pages 753–754)

      Renato R. Contreras, Arie Aizman, Demian Morales and Maria E. Llanos

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320776

    3. An exact projection method for the lowest eigenstate of singular multidimensional Schrödinger equations (page 755)

      Daniel Bessis, Carlos R. Handy and T. Morley

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320777

    4. Renormalized inner projection, symbolic computation, and Löwdin rational approximants in explicit form (pages 757–758)

      Jiří Čížek, Francine Vinette and Edward R. Vrscay

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320778

    5. Many-body studies of the structure and spectra of CO3 (pages 759–760)

      Sylvio Canuto and Geerd H. F. Diercksen

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320779

    6. Experimental and theoretical studies of the stabilities and infrared spectra of the cytosine tautomers (pages 763–764)

      Józef S. Kwiatkowski, Willis B. Person, Krystyna Szczepaniak and Marian Szcześniak

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320781

    7. Experimental and theoretical studies of tautomers of nucleic acid bases (pages 765–766)

      Willis B. Person, Krystyna Szczepaniak, Marian Szczesniak, Jozef S. Kwiatkowski and Luis Hernandez

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560320782

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