Conceptual Trends in Quantum Chemistry

ISBN-13: 9789401043670 / Angielski / Miękka / 2011 / 250 str.

Eugene S. Kryachko;Jean-Louis Calais

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 only 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

`... serious research groups in quantum chemistry should have access to this book, and it should be on the shelves of all self-respecting University libraries. The book is recommended for a specialist audience and the second volume is awaited with interest.'
Structural Chemistry, 6:4-5, 1995

Spis treści

Molecules in Magnetic Fields: Fundamental Aspects; P. Schmelcher, L.S. Cederbaum, U. Kappes. The Decoupling of Nuclear from Electronic Motion in Molecules; B.T. Sutcliffe. The Status of Density Functional Theory for Chemical Physics; S.B. Trickey. String Model of Chemical Reactions; A. Tachibana. Molecular Structure--Property Relations. Three Remarks on Reactivity Indices; G. Del Re, A. Peluso. Hyperspherical Harmonics; Some Properties and Applications; J. Avery. The Nature of the Chemical Bond 1993. There are no Such Things as Orbitals! J.F. Ogilvie. A Phase Space Essay; J.P. Dahl. The Wavelet Transform: a New Mathematical Tool for Quantum Chemistry; P. Fischer, M. Defranceschi. Index.