Ebook: Structure and Dynamics of Atoms and Molecules: Conceptual Trends

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 and 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.

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This volume contains eight contributions focusing on important conceptual trends in atomic and molecular theory. The `polarization' between ab initio and semiempirical methods is thoroughly analyzed in two of the articles, which also provide bridges between such procedures. Hydrogen transfer theory and electron delocalization are treated in two further papers. Explicitly time dependent descriptions of intermolecular dynamics, which constitute a characteristic trend in current research, is represented by an article about the quantum dynamics of diatoms in external fields. An unusual view of certain atomic excited states is presented in a paper on collective and independent particle character, and a new theoretical tool is surveyed in an article on dimensional scaling. The final article analyzes density functional theory from an unusual point of view.
This book, which is a companion volume to Conceptual Trendsin Quantum Chemistry, edited by E.S. Kryachko and J.L. Calais, ISBN 0-7923-2621-0, is for researchers and scientists in physics and chemistry from both industry and academia.

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This volume contains eight contributions focusing on important conceptual trends in atomic and molecular theory. The `polarization' between ab initio and semiempirical methods is thoroughly analyzed in two of the articles, which also provide bridges between such procedures. Hydrogen transfer theory and electron delocalization are treated in two further papers. Explicitly time dependent descriptions of intermolecular dynamics, which constitute a characteristic trend in current research, is represented by an article about the quantum dynamics of diatoms in external fields. An unusual view of certain atomic excited states is presented in a paper on collective and independent particle character, and a new theoretical tool is surveyed in an article on dimensional scaling. The final article analyzes density functional theory from an unusual point of view.
This book, which is a companion volume to Conceptual Trendsin Quantum Chemistry, edited by E.S. Kryachko and J.L. Calais, ISBN 0-7923-2621-0, is for researchers and scientists in physics and chemistry from both industry and academia.

Content:
Front Matter....Pages i-xii
Elements of Hydrogen Transfer Theory....Pages 1-24
Building A Bridge Between AB Initio and Semiempirical Theories of Molecular Electronic Structure....Pages 25-67
Electron Delocalization in the Theory of Intermolecular and Intergroup Interactions: Cause, Effect, Prevention....Pages 69-95
Quantum Dynamics of Diatoms in External Fields....Pages 97-131
Dimensional Scaling in Quantum Theory....Pages 133-154
Probing The Collective and Independent-Particle Character of Atomic Electrons....Pages 155-181
Electronic Structure Models: Computations, Chemical Insights and Appropriateness....Pages 183-212
The Work Formalism: A new Theory of Electronic Structure....Pages 213-259
Back Matter....Pages 261-262

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This volume contains eight contributions focusing on important conceptual trends in atomic and molecular theory. The `polarization' between ab initio and semiempirical methods is thoroughly analyzed in two of the articles, which also provide bridges between such procedures. Hydrogen transfer theory and electron delocalization are treated in two further papers. Explicitly time dependent descriptions of intermolecular dynamics, which constitute a characteristic trend in current research, is represented by an article about the quantum dynamics of diatoms in external fields. An unusual view of certain atomic excited states is presented in a paper on collective and independent particle character, and a new theoretical tool is surveyed in an article on dimensional scaling. The final article analyzes density functional theory from an unusual point of view.
This book, which is a companion volume to Conceptual Trendsin Quantum Chemistry, edited by E.S. Kryachko and J.L. Calais, ISBN 0-7923-2621-0, is for researchers and scientists in physics and chemistry from both industry and academia.

Content:
Front Matter....Pages i-xii
Elements of Hydrogen Transfer Theory....Pages 1-24
Building A Bridge Between AB Initio and Semiempirical Theories of Molecular Electronic Structure....Pages 25-67
Electron Delocalization in the Theory of Intermolecular and Intergroup Interactions: Cause, Effect, Prevention....Pages 69-95
Quantum Dynamics of Diatoms in External Fields....Pages 97-131
Dimensional Scaling in Quantum Theory....Pages 133-154
Probing The Collective and Independent-Particle Character of Atomic Electrons....Pages 155-181
Electronic Structure Models: Computations, Chemical Insights and Appropriateness....Pages 183-212
The Work Formalism: A new Theory of Electronic Structure....Pages 213-259
Back Matter....Pages 261-262
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