Chemical Reactivity In Quantum Mechanics And Information Theory

Author : Roman F Nalewajski
Publisher : Elsevier
Page : 354 pages
File Size : 50,7 Mb
Release : 2022-11-17
Category : Medical
ISBN : 9780323956239

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Chemical Reactivity in Quantum Mechanics and Information Theory by Roman F Nalewajski Pdf

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

Author : R. Daudel
Publisher : Springer Science & Business Media
Page : 172 pages
File Size : 47,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401026840

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Quantum Theory of Chemical Reactivity by R. Daudel Pdf

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.

Author : Roman F. Nalewajski
Publisher : Nova Science Publishers
Page : 398 pages
File Size : 43,6 Mb
Release : 2016
Category : Science
ISBN : 1634852370

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Quantum Information Theory of Molecular States by Roman F. Nalewajski Pdf

The Quantum Information Theory (IT) perspective on entropic origins of the molecular electronic structure and chemical reactivity is examined in this book. The classical IT of Fisher and Shannon has already provided sensitive probes of the chemical bond patterns in molecules, generating tools for the bond spatial localization, formulating entropic measures of its overall multiplicity, and providing indices of the bond covalent/ionic composition. However, the amount of information carried by the particle distribution alone is not sufficient for a complete IT description of complex wavefunctions in molecular quantum mechanics, e.g., degenerate electronic states. The latter exhibit finite spatial phases and generate nonvanishing electronic currents. This monograph emphasizes the entropic chemical concepts due to the phase part of electronic states.

Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
Page : 727 pages
File Size : 41,5 Mb
Release : 2012-03-26
Category : Science
ISBN : 9783642201790

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Perspectives in Electronic Structure Theory by Roman F. Nalewajski Pdf

The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.

Author : S. G. Christov
Publisher : Springer Science & Business Media
Page : 336 pages
File Size : 51,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642931420

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Collision Theory and Statistical Theory of Chemical Reactions by S. G. Christov Pdf

Since the discovery of quantum mechanics,more than fifty years ago,the theory of chemical reactivity has taken the first steps of its development. The knowledge of the electronic structure and the properties of atoms and molecules is the basis for an un derstanding of their interactions in the elementary act of any chemical process. The increasing information in this field during the last decades has stimulated the elaboration of the methods for evaluating the potential energy of the reacting systems as well as the creation of new methods for calculation of reaction probabili ties (or cross sections) and rate constants. An exact solution to these fundamental problems of theoretical chemistry based on quan tum mechanics and statistical physics, however, is still impossible even for the simplest chemical reactions. Therefore,different ap proximations have to be used in order to simplify one or the other side of the problem. At present, the basic approach in the theory of chemical reactivity consists in separating the motions of electrons and nu clei by making use of the Born-Oppenheimer adiabatic approximation to obtain electronic energy as an effective potential for nuclear motion. If the potential energy surface is known, one can calculate, in principle, the reaction probability for any given initial state of the system. The reaction rate is then obtained as an average of the reaction probabilities over all possible initial states of the reacting ~artic1es. In the different stages of this calculational scheme additional approximations are usually introduced.

Author : Sérgio F. Sousa
Publisher : MDPI
Page : 182 pages
File Size : 49,9 Mb
Release : 2021-03-19
Category : Science
ISBN : 9783036506586

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The Application of Quantum Mechanics in Reactivity of Molecules by Sérgio F. Sousa Pdf

Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.

Author : R. Daudel,A. Pullman,L. Salem,A. Veillard
Publisher : Springer Science & Business Media
Page : 249 pages
File Size : 41,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400995161

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Quantum Theory of Chemical Reactions by R. Daudel,A. Pullman,L. Salem,A. Veillard Pdf

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.

Author : Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo
Publisher : Elsevier
Page : 502 pages
File Size : 52,9 Mb
Release : 2023-05-15
Category : Science
ISBN : 9780323906289

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Chemical Reactivity by Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo Pdf

The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. Compiles a broad range of contemporary methods and approaches for reactivity and structure prediction Highlights the application of chemical reactivity strategies for the investigation of such areas as aromaticity, halogen bonds, and electronic materials Includes discussion of computational tools for exploring molecular spaces from different angles, including interaction energies, quantum similarity, and electron density

Author : Orlando Tapia,Juan Bertrán
Publisher : Springer Science & Business Media
Page : 396 pages
File Size : 41,5 Mb
Release : 2003-07-31
Category : Science
ISBN : 1402004176

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Solvent Effects and Chemical Reactivity by Orlando Tapia,Juan Bertrán Pdf

This book presents an up-to-date view of theories, practical methods and applications of solvent effects and chemical reactivity in condensed phases. Subjects treated include continuum solvation models, the theoretical basis for the treatment of solvent effects in density functional theory, Monte Carlo simulations of chemical reactions in solution, DFT molecular dynamics simulations, crossing the transition state in solution, valence bond multi-state approach to chemical reactions in solution, quantum theory of solvent effects and chemical reactions. The approaches taken as well as the resulting findings are discussed in detail, thus covering a large part of the methodology currently used in this field. Audience: This volume will be useful to graduate students in chemistry, physical chemistry and biochemistry, to research workers with a background in quantum chemistry and quantum mechanics, to pure and applied quantum chemists, and to industrial molecular modellers.

Author : Raymond Daudel
Publisher : Springer Science & Business Media
Page : 206 pages
File Size : 44,5 Mb
Release : 1980
Category : Quantum chemistry
ISBN : 9027710473

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Quantum Theory of Chemical Reactions by Raymond Daudel Pdf

Author : R. Daudel,A. Pullman,L. Salem,A. Veillard
Publisher : Springer Science & Business Media
Page : 325 pages
File Size : 54,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401097161

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Quantum Theory of Chemical Reactions by R. Daudel,A. Pullman,L. Salem,A. Veillard Pdf

Author : R. Daudel,A. Pullman,L. Salem,A. Veillard
Publisher : Springer
Page : 0 pages
File Size : 41,7 Mb
Release : 1979-11-30
Category : Science
ISBN : 9027710473

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Quantum Theory of Chemical Reactions by R. Daudel,A. Pullman,L. Salem,A. Veillard Pdf

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.

Author : Monika Musial,Ireneusz Grabowski
Publisher : Elsevier
Page : 438 pages
File Size : 50,7 Mb
Release : 2023-06-05
Category : Science
ISBN : 9780443185953

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Polish Quantum Chemistry from Kolos to Now by Monika Musial,Ireneusz Grabowski Pdf

Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. Updates on the latest developments and performance of SAPT Presents key theory and applications of high precision calculations for few electron systems Includes discussions on the development and applications of the DFT approach

Author : Mohammad Reza Pahlavani
Publisher : BoD – Books on Demand
Page : 440 pages
File Size : 50,9 Mb
Release : 2012-02-22
Category : Science
ISBN : 9789535100591

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Some Applications of Quantum Mechanics by Mohammad Reza Pahlavani Pdf

Quantum mechanics, shortly after invention, obtained applications in different area of human knowledge. Perhaps, the most attractive feature of quantum mechanics is its applications in such diverse area as, astrophysics, nuclear physics, atomic and molecular spectroscopy, solid state physics and nanotechnology, crystallography, chemistry, biotechnology, information theory, electronic engineering... This book is the result of an international attempt written by invited authors from over the world to response daily growing needs in this area. We do not believe that this book can cover all area of application of quantum mechanics but wish to be a good reference for graduate students and researchers.

Author : Roman F. Nalewajski
Publisher : Elsevier
Page : 462 pages
File Size : 49,9 Mb
Release : 2006-03-31
Category : Computers
ISBN : 9780080459745

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Information Theory of Molecular Systems by Roman F. Nalewajski Pdf

As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity. ·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity ·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT) ·Outlines main ideas and techniques of Information Theory