Topics in the Theory of Chemical and Physical Systems: Proceedings of the 10th European Workshop on Quantum Systems in Chemistry and Physics Held at C

ISBN-13: 9781402054594 / Angielski / Twarda / 2007 / 297 str.

J. Maruani; S. Lahmar; S. Wilson

Opis

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 Beit al-Hikma, seat of the Academie 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.

Spis treści

Preface Obituary: Raymond Daudel (1920-2006) Part I. Advanced Methodologies Literate many-body perturbation theory programming: third-order ‘ring’ diagrams, S. Wilson Multicomponent many-body perturbation theory for the simultaneous description of electronic and nuclear motion. Towards a practical implementation using literate programming methods, S. Wilson Renormalized coupled-cluster methods: Theoretical foundations and application to the potential function of water, P. Piecuch, M. Wloch and A.J.C. Varandas Hyperspherical and related types of coordinates for the dynamical treatment of three-body systems, M. Ragni, A.C.P. Bitencourt and V. Aquilanti On the time-dependent solutions of the Schrödinger equation, A. Palma and I. Pedraza Part II. Interactions and Clusters An improved 6-D potential energy surface for ammonia, S. Rashev, David C. Moule and S. Djambova A review on Gold-Ammonia bonding patterns, E. S. Kryachko and F. Remacle Potential energy surfaces and dynamics of HenBr2 van der Waals complexes, G. Delgado-Barrio, D. López-Durán, A. Valdés, R. Prosmiti, M. P. de Lara-Castells, T. González-Lezana and P. Villarreal Theoretical treatment of charge transfer processes: From ion/atom to ion/biomolecule interactions, M. C. Bacchus-Montabonel, M. Labuda, Y. S. Tergiman and J. E. Sienkiewicz Part III. Excited States - Condensed Matter 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, J. Maruani and C. Bonnelle On the role of electronic molecular states of high spin multiplicity, S. Ben Yaghlane, A. Ben Houria and M. Hochlaf Ab initio characterization of electronically excited metastable states of S2-, B. Edhay, S. Lahmar, Z. Ben Lakhdar and M. Hochlaf Anextensive study of the prototypical highly silicon doped hetero-fullerene C30Si30, M. Matsubara and C. Massobrio Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodology, M. Deumal, M. A. Robb and J. J. Novoa Index

Blurb

Topics in the Theory of Chemical and Physical Systems is a collection of 14 selected papers from the scientific presentations made at the 10^th European Workshop on Quantum Systems in Chemistry and Physics held at Carthage, Tunisia, in September 2005. This book encompasses a spectrum of topics in which emphasis is placed on theoretical methods in the study of chemical and physical properties of various systems:

• Advanced Methodologies

• Interactions and Clusters

• Excited States

• and Condensed Matter

This volume is an invaluable resource for all academics and researchers interested in theoretical, quantum or computational chemistry, physical chemistry and chemical physics, particularly molecular structure and spectroscopy, interactions and complexes. It presents a selection of some of the most advanced methodologies, results and insights in these various areas.