Quantum-Mechanical Prediction of Thermochemical Data

Cioslowski, Jerzy

ISBN 10: 1402004249 / ISBN 13: 9781402004247

Editore: Springer 2002-01, 2002

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Codice articolo 6666-IUK-9781402004247

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Titolo: Quantum-Mechanical Prediction of ...

Casa editrice: Springer 2002-01

Data di pubblicazione: 2002

Legatura: PF

Condizione: New

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Riassunto:

The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of applicability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semi-empirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in study of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs. In this book, the experts who have developed and tested many of the currently used electronic structure procedures present an authoritative overview of the tools for the computation of thermochemical properties of atoms and molecules.

Contenuti:

Preface. Contributors. 1. Highly Accurate Ab Initio Computation of Thermochemical Data; T. Helgaker, W. Klopper, A. Halkier, K.L. Bak, P. Jørgensen, J. Olsen. 2. W1 and W2 Theories, and Their Variants: Thermochemistry in the kJ/mol Accuracy Range; J.M.L. Martin, S. Parthiban. 3. Quantum-Chemical Methods for Accurate Theoretical Thermochemistry; K. Raghavachari, L.A. Curtiss. 4. Complete Basis Set Models for Chemical Reactivity: from the Helium Atom to Enzyme Kinetics; G.A. Petersson. 5. Application and Testing of Diagonal, Partial Third-Order Electron Propagator Approximations; A.M. Ferreira, G. Seabra, O. Dolgounitcheva, V.G. Zakrzewski, J.V. Ortiz. 6. Theoretical Thermochemistry of Radicals; D.J. Henry, L. Radom. 7. Theoretical Prediction of Bond Dissociation Energies for Transition Metal Compounds and Main Group Complexes with Standard Quantum-Chemical Methods; N. Fröhlich, G. Frenking. 8. Theoretical Thermochemistry: a Brief Survey; W. Thiel. Index.