Charge Distributions and Chemical Effects

Charge Distributions and Chemical Effects
Author: S. Fliszar
Publisher: Springer Science & Business Media
Total Pages: 210
Release: 2012-12-06
Genre: Science
ISBN: 1461255759
GET BOOK

The energy of a molecule can be studied with the help of quantum theory, a satisfactory approach because it involves only basic and clearly identified physical concepts. In an entirely different approach, the molecular energy can be broken down into individual contributions reflecting chemical bonds plus a host of subsidiary "effects", like y-gauche, skew pentane, ring-strain, etc. , giving an overall picture in terms of topological characteristics. The latter approach can be successful, particularly if a sufficient number of particular topological situations have been parametrized (which is an empir ical way of "understanding" chemistry), but also contains the seed for difficulties. Indeed, the danger exists of unduly ascribing a physical meaning to corrective terms whose function is primarily to account in an empirical fashion for discrepancies between "expected" and observed results. The link between this type of empirical approach and the knowledge that the ground state energy is uniquely determined by the electron density is lost somewhere along the road, although some of the "steric effects" are here and there vaguely traced back to electronic effects. The approach presented in this monograph goes back to the fundamen tals in that it is exclusively based on interactions involving nuclear and electronic charges. Confining the study to molecules in their equilibrium geometry, the problem of molecular energies is reduced to its electrostatic aspects, explicitly involving local electron populations.

Basic Principles and Techniques of Molecular Quantum Mechanics

Basic Principles and Techniques of Molecular Quantum Mechanics
Author: Ralph E. Christoffersen
Publisher: Springer Science & Business Media
Total Pages: 698
Release: 2013-03-08
Genre: Science
ISBN: 1468463608
GET BOOK

New textbooks at all levels of chemistry appear with great regularity. Some fields like basic biochemistry, organic reaction mechanisms, and chemical thermody namics are well represented by many excellent texts, and new or revised editions are published sufficiently often to keep up with progress in research. However, some areas of chemistry, especially many of those taught at the graduate level, suffer from a real lack of up-to-date textbooks. The most serious needs occur in fields that are rapidly changing. Textbooks in these subjects usually have to be written by scientists actually involved in the research which is advancing the field. It is not often easy to persuade such individuals to set time aside to help spread the knowledge they have accumulated. Our goal, in this series, is to pinpoint areas of chemistry where recent progress has outpaced what is covered in any available textbooks, and then seek out and persuade experts in these fields to produce relatively concise but instructive introductions to their fields. These should serve the needs of one semester or one quarter graduate courses in chemistry and biochemistry. In some cases, the availability of texts in active research areas should help stimulate the creation of new courses. New York, New York CHARLES R. CANTOR Preface This book is not a traditional quantum chemistry textbook. Instead, it represents a concept that has evolved from teaching graduate courses in quantum chemistry over a number of years, and encountering students with diverse backgrounds.

Chemical Applications of Atomic and Molecular Electrostatic Potentials

Chemical Applications of Atomic and Molecular Electrostatic Potentials
Author: Peter Politzer
Publisher: Springer Science & Business Media
Total Pages: 473
Release: 2013-06-29
Genre: Science
ISBN: 147579634X
GET BOOK

On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.

X-Ray Charge Densities and Chemical Bonding

X-Ray Charge Densities and Chemical Bonding
Author: Philip Coppens
Publisher: International Union of Crystallography
Total Pages: 373
Release: 1997-05-08
Genre: Science
ISBN: 0195356942
GET BOOK

This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.

Handbook of Benzoxazine Resins

Handbook of Benzoxazine Resins
Author: Hatsuo Ishida
Publisher: Elsevier
Total Pages: 710
Release: 2011-08-16
Genre: Technology & Engineering
ISBN: 0444537902
GET BOOK

This handbook provides a wide overview of the field, fundamental understanding of the synthetic methods and structure/property correlation, as well as studies related to applications in a wide range of subjects. The handbook also provides 1H and 13C NMR spectra, FTIR spectra, DSC and TGA thermograms to aid in research activities. Additional tables on key NMR and FTIR frequencies unique to benzoxazine, heat of polymerization, Tg, and char yield will greatly aid in the choice of proper benzoxazine for a specific application. Provides thorough coverage of the chemistry and applications of benzoxazine resins with an evidence-based approach to enable chemists, engineers and material scientists to evaluate effectiveness Features spectra, which allow researchers to compare results, avoid repetition and save time as well as tables on key NMR frequency, IR frequency, heat of polymerization, of many benzoxazine resins to aid them in selection of materials Written by the foremost experts in the field

Nuclear and Radiochemistry

Nuclear and Radiochemistry
Author: Jens-Volker Kratz
Publisher: John Wiley & Sons
Total Pages: 983
Release: 2021-10-05
Genre: Science
ISBN: 3527831959
GET BOOK

Nuclear and Radiochemistry The leading resource for anyone looking for an accessible and authoritative introduction to nuclear and radiochemistry In the newly revised Fourth Edition of Nuclear and Radiochemistry: Fundamentals and Applications, distinguished chemist Jens-Volker Kratz delivers a two-volume handbook that has become the gold standard in teaching and learning nuclear and radiochemistry. The books cover the theory and fundamentals of the subject before moving on the technical side of nuclear chemistry, with coverage of nuclear energy, nuclear reactors, and radionuclides in the life sciences. This latest edition discusses the details and impact of the Chernobyl and Fukushima nuclear disasters, as well as new research facilities, including FAIR and HIM. It also incorporates new methods for target preparation and new processes for nuclear fuel recycling, like EURO-GANEX. Finally, the volumes extensively cover environmental technological advances and the effects of radioactivity on the environment. Readers will also find: An accessible and thorough introduction to the fundamental concepts of nuclear physics and chemistry, including atomic processes, classical mechanics, relativistic mechanics, and the Heisenberg Uncertainty Principle Comprehensive explorations of radioactivity in nature, radioelements, radioisotopes and their atomic masses, and other physical properties of nuclei Practical discussions of the nuclear force, nuclear structure, decay modes, radioactive decay kinetics, and nuclear radiation In-depth examinations of the statistical considerations relevant to radioactivity measurements Written for practicing nuclear chemists and atomic physicists, Nuclear and Radiochemistry: Fundamentals and Applications is also an indispensable resource for nuclear physicians, power engineers, and professionals working in the nuclear industry.