International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods

14/21 March 1992

Volume 44, Issue S26

Pages fmi–fmi, ix–xxvii, 1–894

  1. Masthead

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

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440801

  2. Introduction

    1. Top of page
    2. Masthead
    3. Introduction
    4. List Of Participants
    5. Dedication
    6. Articles
    1. You have free access to this content
      Introduction (pages ix–x)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440802

  3. List Of Participants

    1. Top of page
    2. Masthead
    3. Introduction
    4. List Of Participants
    5. Dedication
    6. Articles
    1. You have free access to this content
      1992 Sanibel symposia list of participants (pages xi–xxvi)

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440803

  4. Dedication

    1. Top of page
    2. Masthead
    3. Introduction
    4. List Of Participants
    5. Dedication
    6. Articles
    1. You have free access to this content
      Memorial session in honor of Arnold Karo (page xxvii)

      H. Harvey Michels

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440804

  5. Articles

    1. Top of page
    2. Masthead
    3. Introduction
    4. List Of Participants
    5. Dedication
    6. Articles
    1. Second-order Green's function simulations of the valence XPS spectra of unsaturated hydrocarbons (pages 31–53)

      M. Deleuze, P. Horeczky, J. Delhalle and B. T. Pickup

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440807

    2. Coupled cluster approach to the single-particle Green's function (pages 55–83)

      Marcel Nooijen and Jaap G. Snijders

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440808

    3. Coupled-cluster method for an incomplete model space (pages 107–115)

      Stanislaw A. Kucharski and Rodney J. Bartlett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440810

    4. Energy levels for a quartic oscillator using algebraic techniques (pages 153–160)

      José Récamier A. and Rocío Jáuregui R.

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440814

    5. Alternative approach to the factorization method (pages 171–179)

      J. Morales, G. Arreaga, J. J. Peñta and J. López-bonilla

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440816

    6. Some comments on the electrostatic potential of a molecule (pages 181–205)

      Everett G. Larson, Mingsheng Li and Guy C. Larson

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440817

    7. Complex regional virial relations in molecules (pages 207–211)

      M. García-sucre

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440818

    8. Calculating atomic and molecular properties using Variational Monte Carlo methods (pages 213–227)

      S. A. Alexander, R. L. Coldwell, Gerrard Aissing and Art J. Thakkar

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440819

    9. Localization of wavefunctions from extended systems using orbital occupation numbers (pages 229–241)

      John D. Head and Susil J. Silva

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440820

    10. Restricted basis functions for Hmath image with use of overlap integrals of Slater-type orbitals (pages 265–270)

      Herbert W. Jones, Babak Etemadi and Franklin B. Brown

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440823

    11. Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results (pages 271–290)

      M. Urban, Rodney J. Bartlett and S. A. Alexander

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440824

    12. Analytic approximations to the momentum moments of neutral atoms (pages 291–298)

      Ajit J. Thakkar and Toshikatsu Koga

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440825

    13. Reliable Hellmann–Feynman forces for nuclei-centered GTO basis of standard size (pages 311–318)

      Reinaldo O. Vianna, Rogério Custódio, Hélio Chacham and José Rachid Mohallem

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440827

    14. An investigation of the performance of a hybrid of Hartree-Fock and density functional theory (pages 319–331)

      Peter M. W. Gill, Benny G. Johnson, John A. Pople and Michael J. Frisch

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440828

    15. The gradient expansion approximation for exchange: A physical prespective (pages 333–345)

      Marlina Slamet and Viraht Sahni

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440829

    16. Nonlocal exchange and kinetic-energy density functionals for electronic systems (pages 347–358)

      M. D. Glossman, A. Rubio, L. C. Balbás and J. A. Alonso

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440830

    17. Quintet electronic states of MoO: Gaussian density functional calculations (pages 393–399)

      Ewa Broclawik and Dennis R. Salahub

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440834

    18. On the intercorrelation of topological indices in benzenoid hydrocarbons (pages 401–408)

      D. Horvat, A. Graovac, D. Plavšić, N. Trinajstić and M. Strunje

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440835

    19. Correlated ab initio geometry and vibrational spectra of imidazole and its different forms (pages 409–420)

      Joanna Sadlej and W. Daniel Edwards

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440836

    20. Ab initio post-Hartree–Fock studies on molecular structure and vibrational IR spectrum of formaldehyde (pages 421–426)

      Józef S. Kwiatkowski and Jerzy Leszczyński

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440837

    21. Vibrational calculations on water with improved force fields (pages 427–434)

      Ming-Ju Huang

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440838

    22. Multiphoton absorption in anharmonic systems (pages 435–441)

      J. Broeckhove, B. Feyen and P. Van Leuven

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440839

    23. The photoelectron spectra of methyl pseudohalides (pages 443–453)

      T. Pasinszki, T. Veszprèmi, M. Fehèr, B. Kovac̀, L. Klasinc and S. P. Mcglynn

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440840

    24. Study of the diffuse spectral series of boron-like atomic systems (pages 455–464)

      C. Lavín, I. Martin and M. J. Vallejo

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440841

    25. Fine-structure oscillator strengths for excited-state transitions in Cu-like ions (pages 465–474)

      I. Martin, C. Lavín and C. Barrientos

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440842

    26. On the calculation of oscillator strength for electronic transitions using “effective core” methods (pages 475–486)

      Jenwei Yu, John David Baker and Michael C. Zerner

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440843

    27. Gaussian-2 and density functional studies of H2N[BOND]NO2 dissociation, inversion, and isomerization (pages 497–504)

      Jorge M. Seminario and Peter Politzer

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440845

    28. Ab-initioSCF investigation of glycolic acid (pages 505–515)

      Michaela Flock and Michael Ramek

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440846

    29. SC-MEH-CI calculations on the (NH4) 4CuCl6 (D2h) cluster in (NH4)2CuCl4 (pages 543–550)

      E. A. Boudreaux, E. Baxter and K. Chin

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440849

    30. Attempts to calculate the electron affinity of acrylonitrile (pages 563–573)

      M. Maloteau, D. H. Mosley, J. M. Andre, J. Delhalle and B. T. Pickup

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440851

    31. Electronic and magnetic properties of organometallic clusters: From the molecular to the metallic state (pages 605–619)

      Lutz Ackermann, Notker Rösch, Brett I. Dunlap and Gianfranco Pacchioni

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440854

    32. Orientational ordering of adsorbed monolayers (pages 621–632)

      E. E. Mola, J. L. Vicente and L. Blum

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440855

    33. Electronic and structural properties of N and N2 in type-IV semiconductors (pages 667–672)

      A. Fazzio, C. R. Martins Da Cunha and S. Canuto

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440859

    34. Ab initioSCF calculations on Mn-related defects in CaF2 (pages 673–686)

      A. C. Lewandowski and T. M. Wilson

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440860

    35. Ab initio factorized LCAO calculation of the electronic structure of α-SiO2 (pages 703–716)

      T. M. Wilson and E. E. Lafon

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440862

    36. Finite elements and partial waves in scattering calculations (pages 717–724)

      Jan Linderberg

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440863

    37. Theoretical model studies for surface-molecule interacting systems (pages 725–736)

      Hiroshi Nakatsuji

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440864

    38. An adiabatic state approach to electronically nonadiabatic wave packet dynamics (pages 737–749)

      G. Parlant and D. R. Yarkony

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440865

    39. Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity (pages 751–760)

      Fernando Mendizabal, Renato R. Contreras and Arie J. Aizman

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440866

    40. A fibered space approach to chemical reaction mechanisms (pages 761–771)

      Gloria E. Moyano and José L. Villaveces

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440867

    41. On the additivity and interference of interactions (pages 773–779)

      I. Mayer

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440868

    42. Theoretical study of the interaction of Ga. Ga+, and Ga2+ with the hydrogen molecule (pages 781–791)

      J. M. Martínez-Magadán, A. Ramírez-Solís and O. Novaro

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440869

    43. The activation and elimination of H2 by Zr complexes (pages 793–806)

      Thomas R. Cundari

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440870

    44. Solvation effect on the tunneling rates of proton transfer (pages 807–815)

      J. L. Esquivel, D. Balmaceda and J. F. Mata-Segreda

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440871

    45. Towards a first-principles implementation of density-functional theory at a metal surface (pages 837–852)

      A. G. Eguiluz, J. J. Deisz, M. Heinrichsmeier, A. Fleszar and W. Hanke

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440873

    46. Neural network studies. 4. An extended study of the aqueous solubility of organic compounds (pages 853–867)

      Nicholas Bodor, Ming-Ju Huang and Alan Harget

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440874

    47. On the stability of H in plasmas (pages 869–877)

      Zhengming Wang, Yong Yan, Hongbin Zhan, John C. Morrison and Peter Winkler

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440875

    48. The ACES II program system (pages 879–894)

      John F. Stanton, Jürgen Gauss, John D. Watts, Walter J. Lauderdale and Rodney J. Bartlett

      Article first published online: 19 OCT 2004 | DOI: 10.1002/qua.560440876

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