The Fundamentals Of Theoretical Chemistry
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The Fundamentals Of Theoretical Chemistry
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Author : Raymond Daudel
language : en
Publisher: Pergamon
Release Date : 1968
The Fundamentals Of Theoretical Chemistry written by Raymond Daudel and has been published by Pergamon this book supported file pdf, txt, epub, kindle and other format this book has been release on 1968 with Chemistry, Physical and theoretical categories.
The Fundamentals Of Theoretical Chemistry
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Author : Raymond Daudel
language : en
Publisher:
Release Date : 1956
The Fundamentals Of Theoretical Chemistry written by Raymond Daudel and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1956 with categories.
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-11-10
Computational Chemistry written by Errol G. Lewars 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 2010-11-10 with Science categories.
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
The Fundamentals Of Theoretical Chemistry
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Author : Raymond Daudel
language : en
Publisher:
Release Date : 1968
The Fundamentals Of Theoretical Chemistry written by Raymond Daudel and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1968 with Chemistry, Physical and theoretical categories.
Theoretical And Quantum Mechanics
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Author : Stefan Ivanov
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-10-03
Theoretical And Quantum Mechanics written by Stefan Ivanov 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 2006-10-03 with Science categories.
This book has emerged from an undergraduate course as well as a graduate one, which I have taught for a number of years. Recently, many universities have experimented by bringing quantum theory forward in the curriculum and we follow their example. This book is intended to serve as an introduction to theoretical mechanics and quantum mechanics for chemists. I have included those parts of quantum mechanics which are of greatest fundamental interest and utility, and have developed those parts of classical mechanics which relate to and illuminate them. I try to give a comprehensive treatment wherever possible. The book would acquaint chemists with the quantum structure of the basic object of chemistry, the atom. My intention is to bridge the gap between classical physics, general and inorganic chemistry, and quantum mechanics. For these reasons: 1. I present in one course the basics of theoretical mechanics and quantum mechanics, to emphasise the continuity between them; 2. I have chosen the topics of theoretical mechanics based upon two criteria: a) usefulness for chemical problems: two-body problem; rotational motion of a charged particles (free and in an atom); interaction of a magnetic field with a magnetic dipole; details of small oscillations and oscillations of molecules; b) the need for transition from classical to quantum mechanics: basics of Lagrangian mechanics; basics of Hamiltonian mechanics; 3. I give detailed explanation of an application of the quantum method to simple systems: one-dimensional potential, harmonic oscillator, hydrogen atom, and hydrog- like atoms.
Theoretical Chemistry For Experimental Chemists
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Author : Kazuyoshi Tanaka
language : en
Publisher: Springer Nature
Release Date : 2020-08-28
Theoretical Chemistry For Experimental Chemists written by Kazuyoshi Tanaka and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-08-28 with Science categories.
This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.
Principles Of Theoretical Chemistry
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Author : Ira Remsen
language : en
Publisher:
Release Date : 1887
Principles Of Theoretical Chemistry written by Ira Remsen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1887 with Chemistry, Physical and theoretical categories.
The Fundamentals Of Electron Density Density Matrix And Density Functional Theory In Atoms Molecules And The Solid State
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Author : N.I. Gidopoulos
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
The Fundamentals Of Electron Density Density Matrix And Density Functional Theory In Atoms Molecules And The Solid State written by N.I. Gidopoulos 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 2013-03-09 with Science categories.
This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.
Quantum Chemistry
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Author : Tamás Veszprémi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Chemistry written by Tamás Veszprémi 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 Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Relativistic Quantum Chemistry
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Author : Markus Reiher
language : en
Publisher: John Wiley & Sons
Release Date : 2009-05-13
Relativistic Quantum Chemistry written by Markus Reiher and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-05-13 with Science categories.
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.