Comparison of AB Initio Quantum Chemistry with Experiment for Small Molecules: The State of the Art Proceedings of a Symposium Held at Philadelphia, P

ISBN-13: 9789027721297 / Angielski / Twarda / 1985 / 513 str.

Hans Triebel; R. J. Bartlett

Opis

At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment.

Recenzje

`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

Spis treści

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.