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Elementary Methods Of Molecular Quantum Mechanics

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Elementary Molecular Quantum Mechanics

Elementary Molecular Quantum Mechanics Book
Author : Valerio Magnasco
Publisher : Elsevier
Release : 2013-08-07
ISBN : 0444626662
Language : En, Es, Fr & De

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Book Description :

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

Elementary Methods of Molecular Quantum Mechanics Book
Author : Valerio Magnasco
Publisher : Elsevier
Release : 2006-12-20
ISBN : 9780080466804
Language : En, Es, Fr & De

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Book Description :

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

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics Book
Author : R. McWeeny,Brian T. Sutcliffe
Publisher : Unknown
Release : 1969
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

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)

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics Book
Author : R. McWeeny
Publisher : Unknown
Release : 1992
ISBN : 9780124865525
Language : En, Es, Fr & De

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Book Description :

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)

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics Book
Author : Valerio Magnasco
Publisher : John Wiley & Sons
Release : 2010-01-12
ISBN : 0470684429
Language : En, Es, Fr & De

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Book Description :

This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

Molecular Quantum Dynamics

Molecular Quantum Dynamics Book
Author : Fabien Gatti
Publisher : Springer Science & Business Media
Release : 2014-04-09
ISBN : 3642452906
Language : En, Es, Fr & De

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Book Description :

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.

Problems in Structural Inorganic Chemistry

Problems in Structural Inorganic Chemistry Book
Author : Wai-Kee Li,Yu-San Cheung,Kendrew Kin Wah Mak,Thomas Chung Wai Mak
Publisher : Oxford University Press
Release : 2013
ISBN : 0199658498
Language : En, Es, Fr & De

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Book Description :

This volume serves as a problem text to accompany the book Advanced Structural Inorganic Chemistry (Oxford University Press, 2008). It may also be used as a supplement for a variety of inorganic chemistry courses at the senior undergraduate level.

Elementary Quantum Chemistry Second Edition

Elementary Quantum Chemistry  Second Edition Book
Author : Frank L. Pilar
Publisher : Courier Corporation
Release : 2013-08-22
ISBN : 0486143872
Language : En, Es, Fr & De

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Book Description :

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.

Models for Bonding in Chemistry

Models for Bonding in Chemistry Book
Author : Valerio Magnasco
Publisher : John Wiley & Sons
Release : 2011-07-22
ISBN : 1119957346
Language : En, Es, Fr & De

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Book Description :

A readable little book assisting the student in understanding, in a nonmathematical way, the essentials of the different bonds occurring in chemistry. Starting with a short, self-contained,introduction, Chapter 1 presents the essential elements of the variation approach to either total or second-order molecular energies, the system of atomic units (au) necessary to simplify all mathematical expressions, and an introductory description of the electron distribution in molecules. Using mostly 2x2 Hückel secular equations, Chapter 2, by far the largest part of the book because of the many implications of the chemical bond, introduces a model of bonding in homonuclear and heteronuclear diatomics, multiple and delocalized bonds in hydrocarbons, and the stereochemistry of chemical bonds in polyatomic molecules, in a word, a model of the strong first-order interactions originating the chemical bond. In Chapter 3 the Hückel model of the linear polyene chain is used to explain the origin of band structure in the 1-dimensional crystal. Chapter 4 deals with a simple two-state model of weak interactions, introducing the reader to understand second-order electric properties of molecules and VdW bonding between closed shells. Lastly, Chapter 5 studies the structure of H-bonded dimers and the nature of the hydrogen bond, which has a strength intermediate between a VdW bond and a weak chemical bond. Besides a qualitative MO approach based on HOMO-LUMO charge transfer from an electron donor to an electron acceptor molecule, a quantitative electrostatic approach is presented yielding an electrostatic model working even at its simplest pictorial level. A list of alphabetically ordered references, author and subject indices complete the book.

Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods

Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods Book
Author : G.H. Wagniere
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 3642930506
Language : En, Es, Fr & De

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Book Description :

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.

Molecular Quantum Mechanics

Molecular Quantum Mechanics Book
Author : Peter W. Atkins,Ronald S. Friedman
Publisher : Oxford University Press
Release : 2011
ISBN : 0199541426
Language : En, Es, Fr & De

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Book Description :

This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Twenty First Century Quantum Mechanics Hilbert Space to Quantum Computers

Twenty First Century Quantum Mechanics  Hilbert Space to Quantum Computers Book
Author : Guido Fano,S M Blinder
Publisher : Springer
Release : 2017-07-30
ISBN : 3319587323
Language : En, Es, Fr & De

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Book Description :

This book is designed to make accessible to nonspecialists the still evolving concepts of quantum mechanics and the terminology in which these are expressed. The opening chapters summarize elementary concepts of twentieth century quantum mechanics and describe the mathematical methods employed in the field, with clear explanation of, for example, Hilbert space, complex variables, complex vector spaces and Dirac notation, and the Heisenberg uncertainty principle. After detailed discussion of the Schrödinger equation, subsequent chapters focus on isotropic vectors, used to construct spinors, and on conceptual problems associated with measurement, superposition, and decoherence in quantum systems. Here, due attention is paid to Bell’s inequality and the possible existence of hidden variables. Finally, progression toward quantum computation is examined in detail: if quantum computers can be made practicable, enormous enhancements in computing power, artificial intelligence, and secure communication will result. This book will be of interest to a wide readership seeking to understand modern quantum mechanics and its potential applications.

Elementary Quantum Mechanics

Elementary Quantum Mechanics Book
Author : R. W Gurney
Publisher : Cambridge University Press
Release : 2015-11-19
ISBN : 1107586356
Language : En, Es, Fr & De

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Book Description :

Originally published in 1934, this reference guide provides introductory and principle knowledge of the theory of quantum mechanics.

Physical Chemistry

Physical Chemistry Book
Author : Andrew Cooksy
Publisher : Prentice Hall
Release : 2013-01-04
ISBN : 9780321814166
Language : En, Es, Fr & De

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Book Description :

Fostering an intuitive understanding of chemistry, Physical Chemistry: Quantum Chemistry and Molecular Interactions presents the structure and unity of the theoretical framework of modern chemistry in a progression from the single atom to the bulk limit. Employing an engaging and somewhat informal tone, this new text delivers a superior presentation of rigorous mathematical derivations, thermodynamics, and quantum theory and mechanics in a manner that is accessible and applicable to diverse readers.

Chemical Applications of Molecular Quantum Theory

Chemical Applications of Molecular Quantum Theory Book
Author : Steven Ray Ungemach
Publisher : Unknown
Release : 1977
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Chemical Applications of Molecular Quantum Theory book written by Steven Ray Ungemach, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Elementary Methods in the Two center Dirac Problem

Elementary Methods in the Two center Dirac Problem Book
Author : Gerald Richard Shuper
Publisher : Unknown
Release : 1982
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Elementary Methods in the Two center Dirac Problem book written by Gerald Richard Shuper, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Quantum Mechanics and Electrodynamics

Quantum Mechanics and Electrodynamics Book
Author : Jaroslav Zamastil,Jakub Benda
Publisher : Springer
Release : 2017-10-18
ISBN : 3319657801
Language : En, Es, Fr & De

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Book Description :

This book highlights the power and elegance of algebraic methods of solving problems in quantum mechanics. It shows that symmetries not only provide elegant solutions to problems that can be solved exactly, but also substantially simplify problems that must be solved approximately. Furthermore, the book provides an elementary exposition of quantum electrodynamics and its application to low-energy physics, along with a thorough analysis of the role of relativistic, magnetic, and quantum electrodynamic effects in atomic spectroscopy. Included are essential derivations made clear through detailed, transparent calculations. The book’s commitment to deriving advanced results with elementary techniques, as well as its inclusion of exercises will enamor it to advanced undergraduate and graduate students.

Selected Topics of the Theory of Chemical Elementary Processes

Selected Topics of the Theory of Chemical Elementary Processes Book
Author : E.E. Nikitin,L. Zülicke
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 3642930875
Language : En, Es, Fr & De

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Book Description :

Introduction 1 1. 2. Basic Concepts and Phenomenological Description 6 2.1. Separation of the Center-of-Mass Motion 8 2.2. Separation of Electronic and Nuclear Motions. Interaction Potentials (Potential-Energy Surfaces) 11 2.2.1. Heuristic Considerations 11 2.2.2. Born-Oppenheimer Separation. Adiabatic Approximation, 16 Present State of Potential-Energy-Burface 2.2.3. Calculations 23 2.3. Scattering Channels ~6 2.4. Classification of Elementary Processes. Microscopic Mechanism 27 D.ynamics of Atomic and Molecular Collisions: 3. Electronically Adiabatic Processes 32 Classical Approach 3.1. 33 Some Arguments for the Reliability of the Classical Approach 33 Atom-Atom Collisions. Elastic Scattering 34 Quasiclassical Treatment of Elementary Processes in Triatomic Systems: Inelastic and Reactive Scattering 44 IV Examples of Results of Trajectory Calculations 59 3.1.4. 64 Elements of Quantum-Mechanical Methods 3.2. Correspondence of Classical and Quantum 3.2.1. 64 Mechanical Theories Time-Dependent Scattering Theory 71 3.2.2. Stationary Scattering Theory 77 3.2.3. One-Dimensional Scattering 78 3.2.3.1 • Three-Dimensional Elastic Scattering 83 3.2.3.2. Rearrangement Scattering (Reactions) 85 3.2.3.3. Examples of Quantum-Mechanical Calculations 3.2.4.

A New Dimension to Quantum Chemistry

A New Dimension to Quantum Chemistry Book
Author : Yukio Yamaguchi,Center for Computational Quantum Chemistry Yukio Yamaguchi,Henry F. Schaefer,Yoshihiro Osamura,John D. Goddard,Professor of Chemistry J Goddard,Both at Center for Computational Quantum Chemistry Henry F Schaefer
Publisher : Oxford University Press, USA
Release : 1994
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

Dimensional Scaling in Chemical Physics

Dimensional Scaling in Chemical Physics Book
Author : D.R. Herschbach,John S. Avery,O. Goscinski
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 9401118361
Language : En, Es, Fr & De

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Book Description :

Dimensional scaling offers a new approach to quantum dynamical correlations. This is the first book dealing with dimensional scaling methods in the quantum theory of atoms and molecules. Appropriately, it is a multiauthor production, derived chiefly from papers presented at a workshop held in June 1991 at the Ørsted Institute in Copenhagen. Although focused on dimensional scaling, the volume includes contributions on other unorthodox methods for treating nonseparable dynamical problems and electronic correlation. In shaping the book, the editors serve three needs: an introductory tutorial for this still fledgling field; a guide to the literature; and an inventory of current research results and prospects. Part I treats basic aspects of dimensional scaling. Addressed to readers entirely unfamiliar with the subject, it provides both a qualitative overview, and a tour of elementary quantum mechanics. Part II surveys the research frontier. The eight chapters exemplify current techniques and outline results. Part III presents other methods, including nonseparable dynamics, and electron correlation in pseudomolecular excited states of atoms. Although procrustean conformity was not imposed, unifying and complementary themes are emphasized throughout the book.