International Journal of Quantum Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

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Special Issue: Proceedings from the Eighth European Workshop on Quantum Systems in Chemistry and Physics

5 September 2005

Volume 104, Issue 4

Pages 381–585

Issue edited by: Aristides Mavridis

    1. Preface (page 381)

      Aristides Mavridis

      Article first published online: 21 APR 2005 | DOI: 10.1002/qua.20624

    2. List of the participants (pages 382–386)

      Article first published online: 25 APR 2005 | DOI: 10.1002/qua.20642

  2. Theoretical and Computational Developments

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    1. Multireference Brillouin–Wigner coupled cluster (MR-BWCC) theory applied to the H8 model: Comparison with CCSD(T) theory (pages 387–396)

      I. Hubač, P. Mach and S. Wilson

      Article first published online: 16 MAY 2005 | DOI: 10.1002/qua.20632

    2. Ansatz for the evaluation of the relativistic contributions to core ionization energies in complex molecules involving heavy atoms (pages 397–410)

      J. Maruani, A. I. Kuleff, D. P. Chong and C. Bonnelle

      Article first published online: 13 MAY 2005 | DOI: 10.1002/qua.20622

    3. Transmissivity and degeneracy of quasi-energies (pages 411–417)

      R. Lefebvre

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20634

    4. Analytic atomic wave functions of NMCSCF quality: Applications (pages 418–429)

      Z. Xiong, M. I. Velgakis and N. C. Bacalis

      Article first published online: 10 MAY 2005 | DOI: 10.1002/qua.20638

    5. Literate programming in quantum chemistry: A simple example (pages 430–445)

      H. M. Quiney and S. Wilson

      Article first published online: 13 MAY 2005 | DOI: 10.1002/qua.20641

  3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    1. Complementary investigations using the MCDF and RQDO methods (pages 446–457)

      E. Charro and I. Martín

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20631

    2. Multireference configuration interaction and coupled-cluster calculations on the X3Σ−, a1Δ, and b1Σ+ states of the NF molecule (pages 458–467)

      Stavros Kardahakis, Jiří Pittner, Petr Čársky and Aristides Mavridis

      Article first published online: 25 APR 2005 | DOI: 10.1002/qua.20618

    3. Comparative study of the electron affinities of beryllium and magnesium dimers and trimers (pages 468–474)

      I. G. Kaplan and C. C. Díaz

      Article first published online: 21 APR 2005 | DOI: 10.1002/qua.20633

    4. Effect of halogen substitution on p-phenylenebiscarbene (pages 475–481)

      Athanassios Nicolaides

      Article first published online: 25 APR 2005 | DOI: 10.1002/qua.20619

    5. Generation of the C2H3O+ ion in reactions of O(3P) with 2-butyne (pages 482–485)

      Aristophanes Metropoulos

      Article first published online: 25 APR 2005 | DOI: 10.1002/qua.20621

    6. Cooperative laser–electron–nuclear processes: QED calculation of a spectrum of electron–nuclear γ-transitions of a nucleus in the neutral atom (pages 486–490)

      Svetlana V. Malinovskaya

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20635

    7. Electronic and physicochemical properties of selected nitrofurans: A theoretical study (pages 491–496)

      Catalina Soriano-Correa, Angélica Raya, Juan F. Sánchez-Ruiz and Rodolfo O. Esquivel

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20625

    8. CH(X2∏, a4∑−) … OH2 and CH2(X̃3B1, ã1A1) … OH2 interactions. A first principles investigation (pages 497–511)

      Demeter Tzeli and Aristides Mavridis

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20637

    9. Quantum stochastic modeling energy transfer and effect of rotational and V-T relaxation on multiphoton excitation and dissociation for CF3Br molecules (pages 512–516)

      Alexander V. Glushkov, Svetlana V. Malinovskaya, Iryna M. Shpinareva, Valya P. Kozlovskaya and Vlad I. Gura

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20626

    10. MQDO study of photoionization cross-sections for carbon monoxide (pages 517–521)

      A. M. Velasco, I. Martín and C. Lavín

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20627

    11. Molecular quantum defect orbital (MQDO) calculation of the photoionization of CF3X (X=Br,I): Study of ligand substitution effects (pages 522–529)

      I. Martín, E. Mayor and A. M. Velasco

      Article first published online: 4 MAY 2005 | DOI: 10.1002/qua.20628

    12. R-matrix quantum defects of molecular hydrogen (pages 530–537)

      M. Telmini, S. Bezzaouia and Ch. Jungen

      Article first published online: 10 MAY 2005 | DOI: 10.1002/qua.20639

    13. DFT with effective potential expressed as a mapping of the external potential: Applications to closed-shell molecules (pages 538–550)

      Andreas K. Theophilou and Vitaly Glushkov

      Article first published online: 10 MAY 2005 | DOI: 10.1002/qua.20640

    14. Ab initio study of the far infrared spectrum of glycine (pages 551–561)

      M. L. Senent, M. Villa, R. Domínguez-Gómez and A. Fernández-Clavero

      Article first published online: 10 MAY 2005 | DOI: 10.1002/qua.20629

    15. Consistent QED approach to calculation of electron-collision excitation cross sections and strengths: Ne-like ions (pages 562–569)

      Alexander V. Glushkov, Sergey V. Ambrosov, Andrey V. Loboda, Elena P. Gurnitskaya and Georgy P. Prepelitsa

      Article first published online: 5 MAY 2005 | DOI: 10.1002/qua.20636

  4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters

    1. Top of page
    2. Theoretical and Computational Developments
    3. Properties, Dynamics, and Electronic Structure of Atoms and Molecules
    4. Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
    1. Ionization potentials of MgO clusters containing a substitutional atom (pages 570–577)

      C. Coudray

      Article first published online: 25 APR 2005 | DOI: 10.1002/qua.20617

    2. Theoretical investigation of weakly interacting molecular systems using the virial theorem (pages 578–585)

      Cornelia Kozmutza and Ernő Tfirst

      Article first published online: 25 APR 2005 | DOI: 10.1002/qua.20620

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