The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative selection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6-9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest - the quantum mechanical many-body problem - and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications. It covers the following topics: density matrices and density functional theory; electron correlation; relativistic effects; valence theory; nuclear motion; response theory; condensed matter; and, chemical reactions.
- Limba : Engleza
- Cuprins : H.M. Quiney, H. Skaane, and I.P. Grant, Ab Initio Relativistic Quantum Chemistry: Four-Components Good, Two-Components Bad! D.L. Cooper, T. Thorsteinsson, and J. Gerratt, Modern VB Representations of CASSCF Wave Functions and the Fully-Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy. A. Kalemos and A. Mavridis, On the Electronic Structure of ScB+: Ground and Low-Lying Excited States. A. Szarecka, G. Day, P.J. Grout, and S. Wilson, On the Effects of Basis Set Truncation and Electron Correlation in the Conformers of 2-Hydroxy-Acetamide. M. Hoffmann, A. Szarecka, and J. Rychlewski, Gas-Phase Conformational Analysis of (R,R)-Tartaric Acid, Its Diamide, N,N,N',N'-Tetramethyldiamide and Model. C. Petrongolo, Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra. Y.G. Smeyers, M.L. Senent, and M. Villa, Ab Initio Determination of Band Structures of Vibrational Spectra of Non-Rigid Molecules: Applications to Methylamine and Dimethylamine. R.G. Woolley, Gaug
- Data Publicarii : 05 Nov 1998
- Format : Hardback
- Numar pagini : 338
- ISBN : 9780120348336