Heats of Hydrogenation : Experimental And Computational Hydrogen Thermochemistry of Organic Compounds加氢反应的热量：有机化合物加氢热化学实验与计算
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作者： Donald W. Rogers著
出 版 社：
出版时间： 2006-9-1字数：版次： 1页数： 222印刷时间： 2006/09/01开本： 16开印次： 1纸张： 胶版纸I S B N ： 9789812569547包装： 精装内容简介
Heats of hydrogenation constitute a body of thermochemical information that has had an on-going significance despite the small number of research groups engaged in the work. Recent highly accurate quantum mechanical calculations requiring reference standards of high accuracy have brought hydrogen thermochemistry back into contemporary focus.
This book concentrates on distinctive features of hydrogen thermochemistry such as the practical and historical aspects of experimental determination of the enthalpies of hydrogenation and formation of organic compounds, primarily hydrocarbons, literature on hydrogen thermochemistry over the last 70 years, as well as the impact of contemporary advances in computer hardware and software on the calculation of heats of hydrogenation.
目录
Preface
1. Hydrogen Thermochemistry
1.1 Definitions
1.2 History
1.3 Theory and Methodology
1.3.1 Correction to the gaseous state
1.4 Accuracy
1.5 Applications
1.6 Details of Calorimeter Construction
1.7 Design Modifications
2. Experimental Results
2.1 Enthalpies of Hydrogenation
3. Computational Thermochemistry
3.1 Introduction to Computational Thermochemistry
3.2 Molecular Modeling
3.3 Additivity Methods
3.3.1 Bond additivity
3.3.2 Group additivity
3.3.3 The thermochemical database
3.4 Molecular Mechanics
3.5 Molecular Orbital Calculations
3.6 Semiempirical Methods
3.6.1 The Huckel method
3.6.2 Higher semiempirical methods
3.7 Ab initio Methods
3.7.1 The Gaussian basis set
3.7.2 Post Hartree-Fock methods
3.7.3 Combined or scripted methods
3.7.4 Finding △fH298 and △hydH298 from G3(MP2)results
3.7.5 Variation of △hydH298 with T
3.7.6 Isodesmic reactions
3.7.7 Ionization potentials, proton affinities and electron affinities
3.7.8 Density functional theory (DFT)
3.7.9 Complete basis set extrapolations (CBS)
3.7.10 Bond dissociation energies
Bibliography
Index
