| 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 |
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