Elementary Molecular Quantum Mechanics
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Elementary Molecular Quantum Mechanics
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Author : Valerio Magnasco
language : en
Publisher: Elsevier
Release Date : 2013-08-07
Elementary Molecular Quantum Mechanics written by Valerio Magnasco and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-08-07 with Science categories.
The second edition of Elementary Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics Simplifies all mathematical formulae for the reader Provides educational training in basic methodology
Elementary Methods Of Molecular Quantum Mechanics
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Author : Valerio Magnasco
language : en
Publisher: Elsevier
Release Date : 2006-12-20
Elementary Methods Of Molecular Quantum Mechanics written by Valerio Magnasco and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-12-20 with Science categories.
Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. * Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics * Simplifies all mathematical formulae for the reader * Provides educational training in basic methodology
Elementary Quantum Chemistry Second Edition
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Author : Frank L. Pilar
language : en
Publisher: Courier Corporation
Release Date : 2013-08-22
Elementary Quantum Chemistry Second Edition written by Frank L. Pilar and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-08-22 with Science categories.
As the author notes in the Preface to this valuable text, experimental chemists have moved past studying the average behavior of atoms or molecules "to probe the step-by-step behavior of individual atoms and molecules as they collide, form 'transition states,' and ultimately form products." In such experiments, quantum mechanical computations do two useful tasks: They fill in the observational gaps and help to interpret what has been observed. This introductory course — developed by the former chairman of the chemistry department at the University of New Hampshire — covers, among other topics, the origins of the quantum theory, the Schrödinger wave equation, the quantum mechanics of simple systems, the rigid rotator, the hydrogen atom, electron spin and many-electron systems, the quantum states of atoms, the Hartree-Fock self-consistent field method, the electronic structure of molecules, and semi-empirical molecular orbital methods. One of the great values of the course is its calculations and diagrams, which were created specifically for this text and which students will be able to replicate on their home computers. The text will be most useful for advanced undergraduate or beginning graduate students who have had calculus and at least a year of undergraduate physics. A knowledge of differential equations, linear algebra, and atomic physics is helpful but not essential. Seven appendices give a concise exposition of mathematical and physical material that may not be part of the students' background.
Methods Of Molecular Quantum Mechanics
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Author : R. McWeeny
language : en
Publisher:
Release Date : 1969
Methods Of Molecular Quantum Mechanics written by R. McWeeny and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1969 with Science categories.
The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, McWeeny has completely revised the text and has added a wealth of new material and example problems. Key Features * Self-contained development of modern quantum theory of molecular electronic structure and properties * Assumes only an elementary quantum mechanics background * Mathematical methods (vector spaces, representations, group theory, etc.) built up as required * Latest advances (use of second quantization, unitary group, propagators all developed assuming no previous knowledge)
Elementary Quantum Chemistry
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Author : Frank L. Pilar
language : en
Publisher: Courier Corporation
Release Date : 2001-01-01
Elementary Quantum Chemistry written by Frank L. Pilar and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-01-01 with Science categories.
Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.
Molecular Quantum Dynamics
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Author : Fabien Gatti
language : en
Publisher: Springer Science & Business Media
Release Date : 2014-04-09
Molecular Quantum Dynamics written by Fabien Gatti 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 2014-04-09 with Science categories.
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Introduction To Elementary Molecular Orbital Theory And To Semiempirical Methods
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Author : G.H. Wagniere
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Introduction To Elementary Molecular Orbital Theory And To Semiempirical Methods written by G.H. Wagniere 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.
These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. Within the last decade the development and refinement of ab initio computations has tended to overshadow the usefulness of semiempirical methods. However, both approaches have their justification. Ab initio methods are designed for accurate predictions, at the expense of greater computational labor. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro perties and in the search for regularities within given classes of larger molecules. The reader is supposed to have had some previous basic instruc tion in quantum mechanics, such as is now offered in many uni versities to chemists in their third or fourth year of study. The bibliography should encourage the reader to consult other texts, in particular also selected publications in scientific journals.
Elementary Physical Chemistry
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Author :
language : en
Publisher:
Release Date :
Elementary Physical Chemistry written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.
Understanding Properties Of Atoms Molecules And Materials
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Author : Pranab Sarkar
language : en
Publisher: CRC Press
Release Date : 2022-02-18
Understanding Properties Of Atoms Molecules And Materials written by Pranab Sarkar and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-02-18 with Science categories.
In a technology driven civilization the quest for new and smarter materials is everlasting. They are required as platforms for developing new technologies or for improving an already existing technology. The discovery of a new material is no longer chance driven or accidental, but is based on careful reasoning structured by deep understanding of the microconstituents of materials - the atoms and molecules in isolation or in an assembly. That requires fair amount of exposure to quantum and statistical mechanics. `Understanding Properties of Atoms, Molecules and Materials' is an effort (perhaps the first ever) to bring all the necessary theoretical ingredients and relevant physical information in a single volume. The book introduces the readers (first year graduates) or researchers in material chemistry/engineering to elementary quantum mechanics of atoms, molecules and solids and then goes on to make them acquainted with methods of statistical mechanics (classical as well as quantum) along with elementary principles of classical MD simulation. The basic concepts are introduced with clarity and illustrated with easy to grasp examples, thus preparing the readers for an exploration through the world of materials - the exotic and the mundane. The emphasis has been on the phenomena and what shapes them at the fundamental level. A comprehensive description of modern designing principles for materials with examples is a unique feature of the book. The highlights of the book are comprehensive introduction and analysis of Quantum states of atoms and molecules The translational symmetry and quantum states in periodic and amorphous solids Band structure and tuning Classical and quantum statistics with applications to ideal gases (photons, phonons and electrons, molecules) Quantum states in type-I and type-II superconductors (elementary theory included) Magnetic materials, materials with GMR and CMR Shape memory effects in alloys and materials 2D materials (graphene and graphene analogus) NLO and photovoltaic materials Hydrogen storage material for mitigating the looming energy crisis Quantum states in low and high band gap semiconductors Semimetals Designer materials, etc. The volume is designed and organized to create interest in the science of materials and the silent revolution that is redefining the goals and boundaries of materials science continuously.
Elementary Quantum Mechanics
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Author : R. W Gurney
language : en
Publisher: Cambridge University Press
Release Date : 1934
Elementary Quantum Mechanics written by R. W Gurney and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1934 with Science categories.
Originally published in 1934, this reference guide provides introductory and principle knowledge of the theory of quantum mechanics.