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Elementary Methods Of Molecular Quantum Mechanics

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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

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

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics Book
Author : R. McWeeny
Publisher :
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 : 2009-10-29
ISBN : 0470684542
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.

Elementary Quantum Chemistry

Elementary Quantum Chemistry Book
Author : Frank L. Pilar
Publisher : Courier Corporation
Release : 2001-01-01
ISBN : 9780486414645
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.

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.

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.

Quantum Mechanics

Quantum Mechanics Book
Author : Louis Marchildon
Publisher : Springer Science & Business Media
Release : 2013-03-09
ISBN : 3662047500
Language : En, Es, Fr & De

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Book Description :

This fresh and original text on quantum mechanics focuses on: the development of numerical methods for obtaining specific results; the presentation of group theory and the systematic use of operators; the introduction of the functional integral and its applications in approximation; the discussion of distant correlations and experimental measurements. Numerous exercises with hints and solutions, examples and applications, and a guide to key references help the student to work with the text.

Elementary Quantum Mechanics in One Dimension

Elementary Quantum Mechanics in One Dimension Book
Author : Robert Gilmore
Publisher : JHU Press
Release : 2004-10-22
ISBN : 9780801880155
Language : En, Es, Fr & De

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Book Description :

One of the key components of modern physics, quantum mechanics is used in such fields as chemistry, electrical engineering, and computer science. Central to quantum mechanics is Schrödinger's Equation, which explains the behavior of atomic particles and the energy levels of a quantum system. Robert Gilmore's innovative approach to Schrödinger's Equation offers new insight into quantum mechanics at an elementary level. Gilmore presents compact transfer matrix methods for solving quantum problems that can easily be implemented on a personal computer. He shows how to use these methods on a large variety of potentials, both simple and periodic. He shows how to compute bound states, scattering states, and energy bands and describes the relation between bound and scattering states. Chapters on alloys, superlattices, quantum engineering, and solar cells indicate the practical application of the methods discussed. Gilmore's concise and elegant treatment will be of interest to students and professors of introductory and intermediate quantum courses, as well as professionals working in electrical engineering and applied mathematics.

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.

Computational Medicinal Chemistry for Drug Discovery

Computational Medicinal Chemistry for Drug Discovery Book
Author : Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Publisher : CRC Press
Release : 2003-12-17
ISBN : 9780203913390
Language : En, Es, Fr & De

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Book Description :

Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computa

Theoretical Chemistry

Theoretical Chemistry Book
Author : C. Thomson
Publisher : Royal Society of Chemistry
Release : 1981
ISBN : 0851867847
Language : En, Es, Fr & De

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Book Description :

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.

Relativistic Quantum Chemistry

Relativistic Quantum Chemistry Book
Author : Markus Reiher,Alexander Wolf
Publisher : John Wiley & Sons
Release : 2015-01-12
ISBN : 3527334157
Language : En, Es, Fr & De

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Book Description :

The second edition of Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science expands on some of the latest developments in this fascinating field. The text retains its clear and consistent style, allowing for a readily accessible overview of the complex topic. It is also self-contained, building on the fundamental equations and providing the mathematical background necessary. While some parts of the text have been restructured for the sake of clarity a significant amount of new content has also been added. This includes, for example, an in-depth discussion of the Brown-Ravenhall disease, of spin in current-density functional theory, and of exact two-component methods and its local variants. A strength of the first edition of this textbook was its list of almost 1000 references to the original research literature, which has made it a valuable reference also for experts in the field.

Quantum Mechanics

Quantum Mechanics Book
Author : D.I. Blokhintsev
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 9401097119
Language : En, Es, Fr & De

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Book Description :

The English translation of Osnovy kvantovol mekhaniki has been made from the third and fourth Russian editions. These contained a number of important additions and changes as compared with the first two editions. The main additions concern collision theory, and applications of quantum mechanics to the theory of the atomic nucleus and to the theory of elementary particles. The development of these branches in recent years, resulting from the very rapid progress made in nuclear physics, has been so great that such additions need scarcely be defended. Some additions relating to methods have also been made, for example concerning the quasiclassical approxi mation, the theory of the Clebsch-Gordan coefficients and several other matters with which the modern physicist needs to be acquainted. The alterations that have been made involve not only the elimination of obviously out-of-date material but also the refinement of various formulations and statements. For these refinements I am indebted to many persons who at different times have expressed to me their critical comments and suggestions. Particularly important changes have been made regarding the definition of a quantum ensemble in Section 14.

The Fundamental Principles of Quantum Mechanics

The Fundamental Principles of Quantum Mechanics Book
Author : Edwin C. Kemble
Publisher :
Release : 2005-01
ISBN : 9780486441535
Language : En, Es, Fr & De

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Book Description :

Hailed by Linus Pauling as "excellent," this graduate-level treatment interweaves applications of theory with development of mathematical structure. Topics include wave packets, two-particle central-field problem, many-particle problem, much more. 1937 edition.

Topics and Methods in Condensed Matter Theory

Topics and Methods in Condensed Matter Theory Book
Author : Michele Cini
Publisher : Springer Science & Business Media
Release : 2007-06-25
ISBN : 3540707263
Language : En, Es, Fr & De

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Book Description :

This book provides course material in theoretical physics intended for undergraduate and graduate students specializing in condensed matter. The book derives from teaching activity, offering readable and mathematical treatments explained in sufficient detail to be followed easily. The main emphasis is always on the physical meaning and applicability of the results. Many examples are provided for illustration; these also serve as worked problems. Discussion extends to atomic physics, relativistic quantum mechanics, elementary QED, electron spectroscopy, nonlinear optics, and various aspects of the many-body problem. Methods such as group representation theory, Green’s functions, the Keldysh formalism and recursion techniques were also imparted.

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, III,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 :
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.

Relativistic Quantum Theory of Atoms and Molecules

Relativistic Quantum Theory of Atoms and Molecules Book
Author : Ian P Grant
Publisher : Springer Science & Business Media
Release : 2007-04-15
ISBN : 0387350691
Language : En, Es, Fr & De

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Book Description :

This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.