Quantum Theory Of Chemical Reactivity
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Quantum Theory Of Chemical Reactivity
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Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Theory Of Chemical Reactivity written by R. Daudel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Quantum Theory of Chemical Reactivity may be read without reference to the fact that it is actually the third of three volumes of a treatise on quantum chemistry, the science resulting from the implementation of mathematical laws in the realm of molecular populations. The first two volumes of the treatise, 'Fondement de la Chimie Tbeorique' and 'Structure Electrique des Molecules' were, like this third volume, originally published by Gauthier-Villars; Pergamon published the English translations of these two volumes. I am grateful to D. Reidel Publishing Company for translating the third volume of the treatise into English. Readers familiar with English rather than French now have access to the complete series. This treatise is a reflection of the courses I taught at the Sorbonne from 1950 until 1967 to students in their second cycle (3rd and 4th year) and third cycle (5th and 6th year) working towards a doctorate in this particular field. It is based on the reading of over a thousand articles, and is intended for students as well as for physical chemists, and chemists, research workers and engineers taking an interest in quantum chemistry for its own sake or for its application in industry, pharmacology and the life sciences. Reidel's initiative is particularly valuable because in my opinion Quantum Theory of Chemical Reactivity is the most important of the three volumes of the treatise. Doubtless for this reason only the third volume was published in Japanese by Baifukan, thanks to Professors Hayashi and Sohma.
Quantum Theory Of Chemical Reactions
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Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Theory Of Chemical Reactions written by R. Daudel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
This treatise is devoted to an analysis of the present state of the quantum theory of chemical reactions. It will be divided into three volumes and will contain the contributions to an international seminar organized by the editors. The first one, is concerned with the fundamental problems which occur when studying a gas phase reaction or a reaction for which the solvent effect is not taken into account. The two first papers show how the collision theory can be used to predict the behaviour of interacting small molecules. For large molecules the complete calculations are not possible. We can only estimate the reaction path by calculating important areas of the potential surfaces. Four papers are concerned with this important pro cess. Furthermore, in one of these, the electronic reorganization which occurs along the reaction path is carefully analyzed. ~~o papers are devoted to the discussion of general rules as aromaticity rules, symmetry rules. The last two papers are concerned with the electrostatic molecular poten tial method which is the modern way of using static indices to establish relations between structure and chemical reactivity. Volume II will be devoted to a detailed analysis of the role of the solvent and volume III will present important applications as reaction mechanisms, photochemistry, catalysis, biochemical reactions and drug design. SOME RECENT DEVELOPMENTS IN THE MOLECULAR TREATMENT OF ATOM-ATOM COLLISIONS.
Quantum Theory Of Chemical Reactions
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Author : Raymond Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 1980
Quantum Theory Of Chemical Reactions written by Raymond Daudel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1980 with Quantum chemistry categories.
Chemical Reactivity Theory
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Author : Pratim Kumar Chattaraj
language : en
Publisher: CRC Press
Release Date : 2009-02-23
Chemical Reactivity Theory written by Pratim Kumar Chattaraj and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-23 with Science categories.
In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
Quantum Theory Of Chemical Reactions
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FREE 30 Days
Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Theory Of Chemical Reactions written by R. Daudel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Chemical Reactivity In Quantum Mechanics And Information Theory
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Author : Roman F Nalewajski
language : en
Publisher: Elsevier
Release Date : 2022-11-17
Chemical Reactivity In Quantum Mechanics And Information Theory written by Roman F Nalewajski and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-11-17 with Medical categories.
Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. The book formulates adequate entropic tools for probing in chemical terms and the electronic structure of molecules and rationalizing reactivity principles. It covers the information origins of chemical bonds, covalent/ionic composition, trends in molecular stability and reactivity, equilibrium polarizations and charge-transfer reconstructions of reactive complexes, as well as the phase/current promotions of molecular substrates. In addition, the book introduces a precise descriptor of molecular fragments and clarifies mostly intuitive semantics of several chemical concepts. Readers will find a precise and unbiased description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts of Information/Communication theories. Generates a new basis for understanding the rules governing molecular processes, information origins of chemical bonding, and its covalent/ionic composition Provides an objective approach to classical issues in modern reactivity theory Offers a unifying information-theoretic perspective on electronic states
Solvent Effects And Chemical Reactivity
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Author : Orlando Tapia
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Solvent Effects And Chemical Reactivity written by Orlando Tapia and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate. Applications go from condensed phase chemistry, biochemical reactions in vitro to biological systems in vivo. Catalysis is a phenomenon produced by a particular system interacting with the reacting subsystem. The result may be an increment of the chemical rate or sometimes a decreased one. At the bottom, catalytic sources can be characterized as a special kind of surrounding medium effect. The materials involving in catalysis may range from inorganic components as in zeolites, homogenous components, enzymes, catalytic antibodies, and ceramic materials. . With the enormous progress achieved by computing technology, an increasing number of models and phenomenological approaches are being used to describe the effects of a given surrounding medium on the electronic properties of selected subsystem. A number of quantum chemical methods and programs, currently applied to calculate in vacuum systems, have been supplemented with a variety of model representations. With the increasing number of methodologies applied to this important field, it is becoming more and more difficult for non-specialist to cope with theoretical developments and extended applications. For this and other reasons, it is was deemed timely to produce a book where methodology and applications were analyzed and reviewed by leading experts in the field.
Quantum Theory Of Chemical Reactions
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Author : R. Daudel
language : en
Publisher: Springer
Release Date : 1979-11-30
Quantum Theory Of Chemical Reactions written by R. Daudel and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1979-11-30 with Science categories.
This treatise is devoted to an analysis of the present state of the quantum theory of chemical reactions. It will be divided into three volumes and will contain the contributions to an international seminar organized by the editors. The first one, is concerned with the fundamental problems which occur when studying a gas phase reaction or a reaction for which the solvent effect is not taken into account. The two first papers show how the collision theory can be used to predict the behaviour of interacting small molecules. For large molecules the complete calculations are not possible. We can only estimate the reaction path by calculating important areas of the potential surfaces. Four papers are concerned with this important pro cess. Furthermore, in one of these, the electronic reorganization which occurs along the reaction path is carefully analyzed. ~~o papers are devoted to the discussion of general rules as aromaticity rules, symmetry rules. The last two papers are concerned with the electrostatic molecular poten tial method which is the modern way of using static indices to establish relations between structure and chemical reactivity. Volume II will be devoted to a detailed analysis of the role of the solvent and volume III will present important applications as reaction mechanisms, photochemistry, catalysis, biochemical reactions and drug design. SOME RECENT DEVELOPMENTS IN THE MOLECULAR TREATMENT OF ATOM-ATOM COLLISIONS.
Quantum Theory Of Chemical Reactions
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FREE 30 Days
Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-14
Quantum Theory Of Chemical Reactions written by R. Daudel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-14 with Science categories.
Graph Theoretical Approaches To Chemical Reactivity
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Author : Danail D. Bonchev
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Graph Theoretical Approaches To Chemical Reactivity written by Danail D. Bonchev and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.