Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules

Molecular Information from ESR Spectra: Transition Metal Molecules.- Theoretical Studies of Transition Metal Dimers.- Supersonic Cluster Beams: An Alternative Approach to Surface Science.- Theoretical Characterization of Chemical Reactions of Importance in the Oxidation of Hydrocarbons: Reactions of Acetylene with Hydrogen and Oxygen Atoms.- Dynamics Calculations Based on Ab Initio Potential Energy Surfaces.- The Spectrum, Structure and Singlet-Triplet Splitting in Methylene CH2.- Ab Initio SCF and CI Studies on the Ground State of the Water Molecule. III. Vibrational Analysis of Potential Energy and Property Surfaces.- Intermolecular Interactions Involving First Row Hydrides: Spectroscopic Studies of Complexes of HF, H2O, NH3 and HCN.- Vibrational and Rotational Transitions of Hydrogen Bonded Complexes from Theory and Experiment.- Ab Initio Calculations of Radiative Transition Probabilities in Diatomic Molecules.- Excited States of Li2 and the Ground Electronic State of Li2+.- Theory and Calculations on Small Molecules Using Propagator Methods with an AGP Reference.- Theoretical Dissociation Energies for Ionic Molecules.- Metal Chemical Shifts in NMR Spectroscopy - Ab Initio Calculations and Predictive Models.- Scattering of X-Rays and High-Energy Electrons from Molecules: Comparison of Ab Initio Calculations with Experiment.- Quantum Chemistry Beyond the Algebraic Approximation with Gaussian Geminals.

`The papers in this book illustrate the wide range of problems that can be tackled with modern electronic structure methods. They should be useful to physical chemists and others working in the areas of molecular spectroscopy, structure, and reactivity. The book should be particularly valuable as a sourceof supplemental readings in graduate-level quantum chemistry courses.' Science, 232