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| Author | : David B. Cook |
| Publisher | : Ellis Horwood |
| Total Pages | : 304 |
| Release | : 1978 |
| Genre | : Science |
| ISBN | : |
| Author | : Jean-Pierre Launay |
| Publisher | : Oxford University Press, USA |
| Total Pages | : 511 |
| Release | : 2014 |
| Genre | : Science |
| ISBN | : 0199297789 |
The purpose of this book is to provide the reader with essential keys to a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electrons in molecular electronics. Chemists will discover how basic quantum concepts allow us to understand the relations between structures, electronic structures, and properties of molecular entities and assemblies, and to design new molecules and materials. Physicists and engineers will realize how the molecular world fits in with their need for systems flexible enough to check theories or provide original solutions to exciting new scientific and technological challenges. The non-specialist will find out how molecules behave in electronics at the most minute, sub-nanosize level. The comprehensive overview provided in this book is unique and will benefit undergraduate and graduate students in chemistry, materials science, and engineering, as well as researchers wanting a simple introduction to the world of molecular materials.
| Author | : S. Wilson |
| Publisher | : Courier Corporation |
| Total Pages | : 305 |
| Release | : 2007-05-11 |
| Genre | : Science |
| ISBN | : 0486458792 |
This text addresses one of theoretical chemistry's central problems. Topics include molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, and related topics. 1984 edition.
| Author | : Dunod Editeur |
| Publisher | : World Scientific |
| Total Pages | : 309 |
| Release | : 1996-09-20 |
| Genre | : Science |
| ISBN | : 9814498939 |
This book addresses the problem of teaching the Electronic Structure and Chemical Bonding of atoms and molecules to high school and university students. It presents the outcomes of thorough investigations of some teaching methods as well as an unconventional didactical approach which were developed during a seminar for further training organized by the University of Bordeaux I for teachers of the physical sciences.The text is the result of a collective effort by eleven scientists and teachers: physicists and chemists doing research at the university or at the CRNS, university professors, and science teachers at high-school or university level.While remaining wide open to the latest discoveries of science, the text also offers a large number of problems along with their solutions and is illustrated by several pedagogic suggestions. It is intended for the use of teachers and students of physics, chemistry, and of the physical sciences in general.
| Author | : P. Phariseau |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 449 |
| Release | : 2013-06-29 |
| Genre | : Science |
| ISBN | : 146842811X |
This book contains the transcripts of the lectures presented at the NATO Advanced Study Institute on "Electrons in Finite and Infinite Structures," held at the State University of Ghent, Belgium, August 30-September 11, 1976. Over the last few years substantial progress has been made in the description and the understanding of the behavior of electrons in extended bodies. This includes the study of the energy spectrum of electrons in large molecules, perfect as well as imperfect crys tals, and disordered alloys. Not only local potential techniques but also the many-body aspects are discussed in detail. As atomic, molecular, and solid state physics involve common techniques and insights, we believe that physicists and chemists active in these fields have benefited from these lectures and the interchange of ideas during the course. The aim of the Institute was to familiarize young scientists in the field with the current state of the art and to indicate in which areas advances may be expected in the near future. The A.S.I. consisted of two parts: detailed instructional and review lectures over the whole period and some evening sessions where the partici pants were offered the opportunity to present their own work and discuss their ideas with senior scientists. Since the Institute took place a few weeks after Prof. Dr. John C. Slater was suddenly taken from our scientific community, it was a great honor for us to dedicate this course, on behalf of the organizing committee, to the late John C. Slater.
| Author | : Henry Schaefer |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 470 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 1468485415 |
These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
| Author | : Raymond Daudel |
| Publisher | : Elsevier |
| Total Pages | : 244 |
| Release | : 2017-10-11 |
| Genre | : Science |
| ISBN | : 1483185745 |
Electronic Structure of Molecules: Diatomic Molecules, Small Molecules, Saturated Hydrocarbons, Conjugated Molecules, Molecules of Biochemical Interest focuses on the study of the electronic structure of molecules and associated molecular properties. The publication first offers information on hydrogen ion-molecule and various kinds of molecular orbitals and helium atom and hydrogen molecule. Discussions focus on the method of linear combinations of atomic orbitals, method of the united atoms, and remarks on helium atom and hydrogen molecule. The text then elaborates on diatomic molecules and general problems in the structure of molecules. The book touches on molecules containing only cores and simple bonds and small molecules formed by simple bonds and unshared electrons. Topics include alicyclic paraffins and the idea of a simple bond, methane, molecules of ammonia and water in their equilibrium configurations, and relationship between electronic structure and the position of nuclei. The publication is a valuable source material for readers interested in the electronic structure of molecules.
| Author | : Virginia Gil de Hermoso |
| Publisher | : |
| Total Pages | : 106 |
| Release | : 1962 |
| Genre | : |
| ISBN | : |
| Author | : Henry F. Schaefer |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 476 |
| Release | : 2013-06-29 |
| Genre | : Science |
| ISBN | : 1475708874 |
These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
| Author | : Charles Alfred Coulson |
| Publisher | : Oxford University Press, USA |
| Total Pages | : 110 |
| Release | : 1973 |
| Genre | : Science |
| ISBN | : |
