Odilon Chalvet's Books

Localization and Delocalization in Quantum Chemistry

Ionized and Excited States

By: Odilon Chalvet,Raymond Daudel,Simon Diner,Jean Paul Malrieu

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Localization and Delocalization in Quantum Chemistry

Ionized and Excited States

By: Odilon Chalvet,Raymond Daudel,Simon Diner,Jean Paul Malrieu

The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation.

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Page Count

470

Publisher

Springer Science & Business Media

Published Date

ISBN 10

9401014566

ISBN 13

9789401014564

Localization and Delocalization in Quantum Chemistry

Ionized and Excited States

By: Odilon Chalvet,Raymond Daudel,Simon Diner,Jean Paul Malrieu

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Localization and Delocalization in Quantum Chemistry

Ionized and Excited States

By: Odilon Chalvet,Raymond Daudel,Simon Diner,Jean Paul Malrieu

Average ratings

N/A

Write a review

Solve jigsaw puzzle

Age

Page Count

470

Publisher

Springer Science & Business Media

Published Date

ISBN 10

9401014566

ISBN 13

9789401014564

Atoms and Molecules in the Ground State

Vol. 1: Atoms and Molecules in the Ground State

By: Odilon Chalvet,Raymond Daudel,Simon Diner,Jean Paul Malrieu

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Atoms and Molecules in the Ground State

Vol. 1: Atoms and Molecules in the Ground State

By: Odilon Chalvet,Raymond Daudel,Simon Diner,Jean Paul Malrieu

This book is devoted to a general discussion about localization and delocalization in quantum chemistry. The first volume is concerned with molecules in their ground state. It is made of papers presented during the academic year 73-74 at an international seminar organized by some members of the 'Centre de Mecanique Ondulatoire Appli quee du C.N.R.S.' and some members of the 'Laboratoire de Chimie Quantique de l'Institut de Biologie Physico-Chimique'. It contains also reports of discussions which followed the presentation of invited papers. It is a 'forum' in which each expert gives his opinion on a work in progress. The volume is divided into four parts. The first one is a statistical analysis of the localizability of molecular electrons in the three-dimensional space. It contains an exposition of the basic ideas of the loge theory which provides a framework to do such an analysis. The second part is concerned with the separability of a molecular wave function and its expression in terms of localized elements. An exploration is made of the rela tionship between the localizability of electrons and the possibility of expressing the wave function in terms of localized orbitals. The third part is devoted to the partition of the energy in local contributions.

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Page Count

362

Publisher

Springer

Published Date

ISBN 10

9401017808

ISBN 13

9789401017800

Book's by Odilon Chalvet

Localization and Delocalization in Quantum Chemistry

Localization and Delocalization in Quantum Chemistry

Localization and Delocalization in Quantum Chemistry

Localization and Delocalization in Quantum Chemistry

Atoms and Molecules in the Ground State

Atoms and Molecules in the Ground State

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