Understanding Chemical Reactivity

Quantum-Mechanical Prediction of Thermochemical Data

Editors: Cioslowski, Jerzy (Ed.)

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About this book

For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. 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 app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies 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.

Table of contents (8 chapters)

  • Highly Accurate Ab Initio Computation of Thermochemical Data

    Helgaker, Trygve (et al.)

    Pages 1-30

  • W1 and W2 Theories, and Their Variants: Thermochemistry in the kJ/mol Accuracy Range

    Martin, Jan M. L. (et al.)

    Pages 31-65

  • Quantum-Chemical Methods for Accurate Theoretical Thermochemistry

    Raghavachari, Krishnan (et al.)

    Pages 67-98

  • Complete Basis Set Models for Chemical Reactivity: from the Helium Atom to Enzyme Kinetics

    Petersson, George A.

    Pages 99-130

  • Application and Testing of Diagonal, Partial Third-Order Electron Propagator Approximations

    Ferreira, Antonio M. (et al.)

    Pages 131-160

Buy this book

eBook $69.99
price for USA (gross)
  • ISBN 978-0-306-47632-7
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $99.00
price for USA
  • ISBN 978-1-4020-0424-7
  • Free shipping for individuals worldwide
  • This title is currently reprinting. You can pre-order your copy now.
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Bibliographic Information

Bibliographic Information
Book Title
Quantum-Mechanical Prediction of Thermochemical Data
Editors
  • Jerzy Cioslowski
Series Title
Understanding Chemical Reactivity
Series Volume
22
Copyright
2001
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-0-306-47632-7
DOI
10.1007/0-306-47632-0
Softcover ISBN
978-1-4020-0424-7
Edition Number
1
Number of Pages
XVI, 256
Topics