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Elementary 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)

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.

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.

Brief Review of Elementary Quantum Chemistry

Brief Review of Elementary Quantum Chemistry Book
Author : Anonim
Publisher : Unknown
Release : 2021-07-25
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The Center for Computational Quantum Chemistry (CCQC) at the University of Georgia in Athens, Georgia, offers the full text of the August 1997 paper entitled "A Brief Review of Elementary Quantum Chemistry," written by C. David Sherrill. The paper highlights quantum mechanics, the Schrodinger equation, postulates of quantum mechanics, and molecular quantum mechanics, as well as some analytically soluble problems.

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.

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.

Molecular Physics and Elements of Quantum Chemistry

Molecular Physics and Elements of Quantum Chemistry Book
Author : Hermann Haken,Hans Christoph Wolf
Publisher : Springer Science & Business Media
Release : 2013-03-09
ISBN : 3662030756
Language : En, Es, Fr & De

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Book Description :

This textbook introduces the molecular and quantum chemistry needed to understand the physical properties of molecules and their chemical bonds. It follows the authors' earlier textbook "The Physics of Atoms and Quanta" and presents both experimental and theoretical fundamentals for students in physics and physical and theoretical chemistry. The new edition treats new developments in areas such as high-resolution two-photon spectroscopy, ultrashort pulse spectroscopy, photoelectron spectroscopy, optical investigation of single molecules in condensed phase, electroluminescence, and light-emitting diodes.

Theoretical Molecular Biophysics

Theoretical Molecular Biophysics Book
Author : Philipp O.J. Scherer,Sighart F. Fischer
Publisher : Springer
Release : 2017-11-22
ISBN : 3662556715
Language : En, Es, Fr & De

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Book Description :

This book gives an introduction to molecular biophysics. It starts from material properties at equilibrium related to polymers, dielectrics and membranes. Electronic spectra are developed for the understanding of elementary dynamic processes in photosynthesis including proton transfer and dynamics of molecular motors. Since the molecular structures of functional groups of bio-systems were resolved, it has become feasible to develop a theory based on the quantum theory and statistical physics with emphasis on the specifics of the high complexity of bio-systems. This introduction to molecular aspects of the field focuses on solvable models. Elementary biological processes provide as special challenge the presence of partial disorder in the structure which does not destroy the basic reproducibility of the processes. Apparently the elementary molecular processes are organized in a way to optimize the efficiency. Learning from nature by means exploring the relation between structure and function may even help to build better artificial solar cells. The reader is exposed to basic concepts in modern biophysics, such as entropic forces, phase separation, potential of mean force, electron and proton transfer, heterogeneous reactions, coherent and incoherent energy transfer as well as molecular motors. Basic knowledge in classical and Quantum mechanics, electrostatics and statistical physics is desirable. Simplified models are presented which can be solved in limited cases analytically from the guiding lines to generate the basis for a fundamental understanding of the more complex biophysical systems. Chapters close with challenging problems whose solutions are provided at the end of the book to complete the pedagogical treatment in the book. To the second edition several new chapters were added. The medium polarization is treated self-consistently using basic elements of polaron theory and more advanced nonlinear Schrödinger equations to describe the dynamics of solvation. Ion transport through a membrane was extended by the discussion of cooperative effects. Intramolecular transitions are now discussed in the new edition in much more detail, including also radiationless transitions. Very recent developments in spectroscopy are included, especially two-dimensional and hole-burning spectroscopy. The discussion of charge transfer processes was extended by including recent results of hole transfer in DNA in connection with the super-exchange mechanism. The chapter on molecular motors was rewritten to include the most recent developments of new models. The book is a useful text for students and researchers wanting to go through the mathematical derivations in the theories presented. This book attracts a group of applied mathematically oriented students and scholars to the exciting field of molecular biophysics.

Multiscale Modeling in Nanophotonics

Multiscale Modeling in Nanophotonics Book
Author : Alexander Bagaturyants,Mikhail Vener
Publisher : CRC Press
Release : 2017-11-22
ISBN : 1351614061
Language : En, Es, Fr & De

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Book Description :

The idea of theoretically predicting the useful properties of various materials using multiscale simulations has become popular in recent years. Of special interest are nanostructured, organic functional materials, which have a hierarchical structure and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the molecule that lies at the heart of the hierarchical structure. On the other hand, the properties of this functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, the multiscale simulations used to predict the properties of organic functional materials should be atomistic, that is, they should be based on classical and/or quantum methods that explicitly take into account the molecular structure and intermolecular interactions at the atomic level. This book, written by well-known specialists in theoretical chemistry, focuses on the basics of classical mechanics, quantum chemistry methods used for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategies for atomistic simulations of photonic materials). It has been edited by Professor Mikhail Alfimov, a renowned Russian scientist, a full member of the Russian Academy of Sciences, Russia, and the founder, first director, and now research supervisor of the Photochemistry Center of the Russian Academy of Science, Russia. Professor Alfimov’s main research interests are in the field of photochemistry and photophysics of molecular and supramolecular systems. The book is a great reference for advanced undergraduate- and graduate-level students of nanotechnology and molecular science and researchers in nano- and molecular science, nanotechnology, chemistry, and physical chemistry, especially those with an interest in functional materials.

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.

Intermolecular Interactions in Crystals

Intermolecular Interactions in Crystals Book
Author : Juan Novoa
Publisher : Royal Society of Chemistry
Release : 2017-10-27
ISBN : 1782621733
Language : En, Es, Fr & De

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Book Description :

Download Intermolecular Interactions in Crystals book written by Juan Novoa, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

A Molecular Espectral Corroboration of Elementary Operator Quantum Mechanics

A Molecular Espectral Corroboration of Elementary Operator Quantum Mechanics Book
Author : Roger E. Gerkin
Publisher : Unknown
Release : 1965
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download A Molecular Espectral Corroboration of Elementary Operator Quantum Mechanics book written by Roger E. Gerkin, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Quantum Physics of Atoms Molecules Solids Nuclei and Particles

Quantum Physics of Atoms  Molecules  Solids  Nuclei  and Particles Book
Author : Robert Eisberg,Robert Martin Eisberg,Robert Resnick
Publisher : John Wiley & Sons Incorporated
Release : 1985
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

A revision of a successful junior/senior level text, this introduction to elementary quantum mechanics clearly explains the properties of the most important quantum systems. Emphasizes the applications of theory, and contains new material on particle physics, electron-positron annihilation in solids and the Mossbauer effect. Includes new appendices on such topics as crystallography, Fourier Integral Description of a Wave Group, and Time-Independent Perturbation Theory.

Non covalent Interactions in Quantum Chemistry and Physics

Non covalent Interactions in Quantum Chemistry and Physics Book
Author : Alberto Otero de la Roza,Gino A. DiLabio
Publisher : Elsevier
Release : 2017-06-15
ISBN : 0128098368
Language : En, Es, Fr & De

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Book Description :

Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

Elementary Wave Mechanics

Elementary Wave Mechanics Book
Author : Walter Heitler
Publisher : Unknown
Release : 1958
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Elementary Wave Mechanics book written by Walter Heitler, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Theoretical Molecular Biophysics

Theoretical Molecular Biophysics Book
Author : Philipp O.J. Scherer,Sighart F. Fischer
Publisher : Springer
Release : 2018-01-18
ISBN : 9783662556702
Language : En, Es, Fr & De

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Book Description :

This book gives an introduction to molecular biophysics. It starts from material properties at equilibrium related to polymers, dielectrics and membranes. Electronic spectra are developed for the understanding of elementary dynamic processes in photosynthesis including proton transfer and dynamics of molecular motors. Since the molecular structures of functional groups of bio-systems were resolved, it has become feasible to develop a theory based on the quantum theory and statistical physics with emphasis on the specifics of the high complexity of bio-systems. This introduction to molecular aspects of the field focuses on solvable models. Elementary biological processes provide as special challenge the presence of partial disorder in the structure which does not destroy the basic reproducibility of the processes. Apparently the elementary molecular processes are organized in a way to optimize the efficiency. Learning from nature by means exploring the relation between structure and function may even help to build better artificial solar cells. The reader is exposed to basic concepts in modern biophysics, such as entropic forces, phase separation, potential of mean force, electron and proton transfer, heterogeneous reactions, coherent and incoherent energy transfer as well as molecular motors. Basic knowledge in classical and Quantum mechanics, electrostatics and statistical physics is desirable. Simplified models are presented which can be solved in limited cases analytically from the guiding lines to generate the basis for a fundamental understanding of the more complex biophysical systems. Chapters close with challenging problems whose solutions are provided at the end of the book to complete the pedagogical treatment in the book. To the second edition several new chapters were added. The medium polarization is treated self-consistently using basic elements of polaron theory and more advanced nonlinear Schrödinger equations to describe the dynamics of solvation. Ion transport through a membrane was extended by the discussion of cooperative effects. Intramolecular transitions are now discussed in the new edition in much more detail, including also radiationless transitions. Very recent developments in spectroscopy are included, especially two-dimensional and hole-burning spectroscopy. The discussion of charge transfer processes was extended by including recent results of hole transfer in DNA in connection with the super-exchange mechanism. The chapter on molecular motors was rewritten to include the most recent developments of new models. The book is a useful text for students and researchers wanting to go through the mathematical derivations in the theories presented. This book attracts a group of applied mathematically oriented students and scholars to the exciting field of molecular biophysics.

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.