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Languages : en
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Author: Odilon Chalvet
Publisher: Springer
ISBN:
Category : Science
Languages : en
Pages : 380
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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.
Author: John Norman Murrell
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 200
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Category : Engineering
Languages : en
Pages : 540
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Author: Jean-Louis Calais
Publisher: Springer Science & Business Media
ISBN: 9401102635
Category : Science
Languages : en
Pages : 269
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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.
Author: Ames Laboratory
Publisher:
ISBN:
Category :
Languages : en
Pages : 504
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Author: Victor M. S. Gil
Publisher: Cambridge University Press
ISBN: 9780521666497
Category : Science
Languages : en
Pages : 336
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This text presents a unified and up-to-date discussion of the role of atomic and molecular orbitals in chemistry, from the quantum mechanical foundations to the recent developments and applications. The discussion is mainly qualitative, largely based on symmetry arguments. It is felt that a sound mastering of the concepts and qualitative interpretations is needed, especially when students are becoming more and more familiar with numerical calculations based on atomic and molecular orbitals. The text is mathematically less demanding than most traditional quantum chemistry books but still retains clarity and rigour. The physical insight is maximized and abundant illustrations are used. The relationships between the more formal quantum mechanical formalisms and the traditional chemical descriptions of chemical bonding are critically established. This book is of primary interest to undergraduate chemistry students and others taking courses of which chemistry is a significant part.
Author: N. H. March
Publisher: Elsevier
ISBN: 1483278905
Category : Science
Languages : en
Pages : 245
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Book Description
Self-Consistent Fields in Atoms: Hartree and Thomas-Fermi Atoms covers the various aspects of atomic properties, including energy levels, binding energies, X-ray scattering activity, and magnetic properties. This book emphasizes the Hartree field concept. This book is organized into two parts encompassing 13 chapters. Part I examines first the concepts of central field wave functions and angular momentum operators. This part also deals with the concept of self-consistent field, Thomas-Fermi atom, energies of atoms and ions, and other atomic properties. The electron-electron correlation and the relativistic effects in heavy atoms are reviewed in this part. Part II presents the applications of the theory and methods used for determining the characteristic values and functions of Schrödinger’s wave equations for a non-Coulomb central field of force. This part also looks into the simplification of the Hartree-Fock method. This book will prove useful to physicists and researchers in the allied fields.
Author: Christopher Cramer
Publisher: Springer Science & Business Media
ISBN: 3662104210
Category : Science
Languages : en
Pages : 205
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Book Description
For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
Author: John Henry Hall
Publisher:
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Category :
Languages : en
Pages :
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