Quantum-mechanical prediction of thermochemical data /

• Other Authors: Cioslowski, Jerzy
• Format: eBook
• Language: English
• Published: Dordrecht ; Boston : Kluwer Academic Publishers, �2001.
• Series: Understanding chemical reactivity ; v. 22.
• Subjects: Thermochemistry.; Quantum chemistry.; SCIENCE > Chemistry > Physical & Theoretical.; Quantenchemie; Thermochemie; Electronic books.

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 treat...

Table of Contents:

• Highly accurate ab initio computation of thermochemical data / Trygve Helgaker [and others]
• W1 and W2 theories, and their variants : thermochemistry in the kJ/mol accuracy range / Jan M.L. Martin and S. Parthiban
• Quantum-chemical methods for accurate theoretical thermochemistry / Krishnan Raghavachari and Larry A. Curtiss
• Complete basis set models for chemical reactivity : from the helium atom to enzyme kinetics / George A. Petersson
• Application and testing of diagonal, partial third-order electron propagator approximations / Antonio M. Ferreira [and others]
• Theoretical thermochemistry of radicals / David J. Henry and Leo Radom
• Theoretical prediction of bond dissociation energies for transition metal compounds and main group complexes with standard quantum-chemical methods / Nikolaus Fr�ohlich and Gernot Frenking
• Theoretical thermochemistry : a brief survey / Walter Thiel.