Topics in the Theory of Chemical and Physical Systems

1. Front Matter

   Pages i-xiv

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2. Advanced Methodologies

   1. Front Matter

      Pages 1-1

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   2. Literate many-body perturbation theory programming: Third-order“ring” diagrams

      • Stephen Wilson

      Pages 3-33

   3. Multicomponent many-body perturbation theory for the simultaneous description of electronic and nuclear motion: Towards a practical implementation using literate programming methods

      • Stephen Wilson

      Pages 35-61

   4. Renormalized coupled-cluster methods: Theoretical foundations and application to the potential function of water

      • Piotr Piecuch, Marta Wloch, António J. C. Varandas

      Pages 63-121

   5. Hyperspherical and related types of coordinates for the dynamical treatment of three-body systems

      • Mirco Ragni, Ana Carla Peixoto Bitencourt, Vincenzo Aquilanti

      Pages 123-146

   6. On the time-dependent solutions of the Schrödinger equation

      • Alejandro Palma, I. Pedraza

      Pages 147-150

3. Interactions and Clusters

   1. Front Matter

      Pages 152-152

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   2. An improved 6-D potential energy surface for ammonia

      • Svetoslav Rashev, David C. Moule, Svetlana T. Djambova

      Pages 153-160

   3. A review on gold–ammonia bonding patterns

      • Eugene S. Kryachko, Francçise Remacle

      Pages 161-191

   4. Potential energy surfaces and dynamics of He _n Br₂ van der Waals complexes

      • Gerardo Delgado-Barrio, David López-Durán, álvaro Valdés, Rita Prosmiti, Maria Pilar De Lara-Castells, Tomas González-Lezana et al.

      Pages 193-202

   5. Theoretical treatment of charge transfer processes: From ion/atom to ion/biomolecule interactions

      • Marie-Christine Bacchus-Montabonel, Marta Łabuda, Y. Suzanne Tergiman, Jozef E. Sienkiewicz

      Pages 203-214

4. Excited States and Condensed Matter

   1. Front Matter

      Pages 216-216

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   2. Shell effects and homothetic expressions for electron relaxation and other corrections to 2p-core ionization energies and spin-orbit splitting for atoms from Cl to Ba

      • Jean Maruani, Christiane Bonnelle

      Pages 217-233

   3. On the role of electronic molecular states of high spin multiplicity

      • S. Ben Yaghlane, A. Ben Houria, Majdi Hochlaf

      Pages 235-247

   4. Ab initio characterization of electronically excited metastable states of S₂ ^-

      • Besma Edhay, S. Lahmar, Z. Ben Lakhdar, Majdi Hochlaf

      Pages 249-259

   5. An extensive study of the prototypical highly silicon doped heterofullerene C30Si30

      • Masahiko Matsubara, Carlo Massobrio

      Pages 261-270

   6. Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodol

      • Mercè Deumal, Michael A. Robb, Juan J. Novoa

      Pages 271-289

5. Back Matter

   Pages 291-297

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This volume contains a representative selection of papers presented at the Tenth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-X), held at Beït al-Hikma, seat of the Académie Tunisienne des Sciences, des Arts et des Lettres, in Carthage, Tunisia, September 1-7, 2005. About 90 scientists from 18 countries, half of them from North Africa, attended the meeting, which foc- sed on the evolution of current issues and problems in methods and applications. This workshop continued the series that was established by Roy McWeeny near Pisa (Italy), in April 1996, then continued on a yearly basis: Oxford (1997), Granada (1998), Paris (1999), Uppsala (2000), Sofia (2001), Bratislava (2002), Athens (2003), Grenoble (2004) …. The purpose of QSCP workshops is to bring together chemists and physicists with a common field of interest – the quantum mechanical theory of the many-body problem – and foster collaboration at the fundamental level of innovative theory and conceptual development. Quantum mechanics provides a theoretical foundation for our understanding of the str- ture and properties of atoms, molecules and the solid state in terms of their c- ponent particles, electrons and nuclei. The study of ‘Quantum Systems in Ch- istry and Physics’ therefore underpins many of the emerging fields in science and technology: nanostructures, smart materials, drug design, and so on. The tenth workshop was the first in the series held outside Europe.

• Cluster
• Clusters
• Complexes
• Molecular Spectroscopy
• Molecular Structure
• Quantum Chemistry
• metastable
• molecule
• quantum system
• spectroscopy

• Laboratoire de Spectroscopie Atomique et Moléculaire et Applications, Université de Tunis El-Manar, Tunisia

  Souad Lahmar

• Laboratoire de Chimie Physique, CNRS and UPMC, France

  Jean Maruani

• Rutherford Appleton Laboratory, Chilton, UK

  Stephen Wilson

• Instituto de matematicas y Física Fundamental, CSIC, Spain

  Gerardo Delgado-Barrio

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