Quantum-mechanical prediction of thermochemical data /

• Άλλοι συγγραφείς: Cioslowski, Jerzy
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht ; Boston : Kluwer Academic Publishers, �2001.
• Σειρά: Understanding chemical reactivity ; v. 22.
• Θέματα: Thermochemistry.; Quantum chemistry.; SCIENCE > Chemistry > Physical & Theoretical.; Quantenchemie; Thermochemie; Electronic books.
• Φυσική περιγραφή: 1 online resource (xiv, 252 pages) : illustrations.
• Μορφή: Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002.
• Βιβλιογραφία: Includes bibliographical references and index.
• ISBN: 0306476320; 9780306476327

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 usefullness 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 dificult 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.