Conceptual Perspectives in Quantum Chemistry

ISBN-13: 9789401063487 / Angielski / Miękka / 2012 / 553 str.

Jean-Louis Calais;Eugene S. Kryachko

Opis

The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan- tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.

Recenzje

`The book is recommended to researchers and graduate students in theoretical, computational, structural, and solid state chemistry.'
Structural Chemistry, 10:2 (1999)

Spis treści

Foreword. Recent Developments in Multiple Scattering Theory and Density Functional Theory for Molecules and Solids; R.K. Nesbet. Localized Atomic Hybrids: A General Theory; G.G. Hall, D. Rees. Quantum Electrodynamics and Molecular Structure: Molecular Electrodynamics; R.G. Woolley. Aspects of the Chemical Bond 1996; J.F. Ogilvie. Lie Symmetries in Quantum Mechanics; D.R. Truax. The Interplay between Quantum Chemistry and Molecular Dynamics Simulations; S.M. Kast, et al. The Permutation Group in Many-Electron Theory; S. Rettrup. New Developments in Many Body Perturbation Theory and Coupled Cluster Theory; D. Cremer, Z. He. A Philosopher's Perspective of the `Problem' of Molecular Shape; J.L. Ramsey. Van der Waals Interactions from Density Functional Theories: The He-CO System as a Case Study; F.A. Gianturco, F. Paesani. Different Legacies and Common Aims: Robert Mulliken, Linus Pauling and the Origins of Quantum Chemistry; A. Simões, K. Gavroglu. Potential Energy Hypersurfaces for Hydrogen Bonded Clusters (HF)N; M. Quack, M.A. Suhm. One-Electron Pictures of Electronic Structure: Propagator Calculations On Photoelectron Spectra of Aromatic Molecules; J.V. Ortiz, et al. Shape in Quantum Chemistry; P.G. Mezey. Index.