Title Statements
- Full title :Quantum-mechanical prediction of thermochemical data / edited by Jerzy Cioslowski.
Edition Statements
- Publication Date:©2001.
Publication Statements
- Publisher(s):Kluwer Academic
- Place of Publication:Boston
- Language:eng
- Publication Date:©2001.
Notes
Titre de l'écran-titre (visionné le 8 août 2011).
TRAITEMENT SOMMAIRE.
The Physical Object
- Description:1 online resource.
Edition Identifiers
- ISBN:9780306476327, 0306476320
- oclc:ocn754038254
- LC Classification:QD511
Table of Contents
Cover -- Table of Contents -- Preface -- Contributors -- Chapter 1. Highly Accurate Ab Initio Computation of Thermochemical Data -- 1. Introduction -- 2. Hierarchies of Ab Initio Theory -- 3. Convergence of the Coupled-Cluster Hierarchy -- 4. An Illustrative Example: the Atomization Energy of CO -- 5. Short-Range Correlation and the Coulomb Hole -- 6. Calibration of the Extrapolation Technique -- 7. Molecular Vibrational Corrections -- 8. Relativistic Contributions -- 9. Calculation of Atomization Energies -- 10. Conclusions and Perspectives -- References -- Chapter 2. W1 and W2 Theories, and Their Variants: Thermochemistry in the kJ/mol Accuracy Range -- 1. Introduction and Background -- 2. Steps in the W1 and W2 Theories, and Their Justification -- 3. Performance of W1 and W2 theories -- 4. Variants and Simplifications -- 5. Example Applications -- 6. Conclusions and Prospects -- References -- Chapter 3. Quantum-Chemical Methods for Accurate Theoretical Thermochemistry -- 1. Introduction -- 2. The G3/99 Test Set -- 3. Gaussian-3 Theory -- 4. G3S Theory -- 5. G3X Theory -- 6. Density Functional Theory -- 7. Concluding Remarks -- References -- Chapter 4. Complete Basis Set Models …
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