Basic Molecular Quantum Mechanics

Author : Steven A. Adelman
Publisher : CRC Press
Page : 464 pages
File Size : 40,9 Mb
Release : 2021-08-01
Category : Science
ISBN : 9781498734004

Get Book

Basic Molecular Quantum Mechanics by Steven A. Adelman Pdf

Quantum mechanics is a general theory of the motions, structures, properties, and behaviors of particles of atomic and subatomic dimensions. While quantum mechanics was created in the first third of the twentieth century by a handful of theoretical physicists working on a limited number of problems, it has further developed and is now applied by a great number of people working on a vast range of problems in wide areas of science and technology. Basic Molecular Quantum Mechanics introduces quantum mechanics by covering the fundamentals of quantum mechanics and some of its most important chemical applications: vibrational and rotational spectroscopy and electronic structure of atoms and molecules. Thoughtfully organized, the author builds up quantum mechanics systematically with each chapter preparing the student for the more advanced chapters and complex applications. Additional features include the following: This book presents rigorous and precise explanations of quantum mechanics and mathematical proofs. It contains qualitative discussions of key concepts with mathematics presented in the appendices. It provides problems and solutions at the end of each chapter to encourage understanding and application. This book is carefully written to emphasize its applications to chemistry and is a valuable resource for advanced undergraduates and beginning graduate students specializing in chemistry, in related fields such as chemical engineering and materials science, and in some areas of biology.

Author : Ralph E. Christoffersen
Publisher : Springer Science & Business Media
Page : 698 pages
File Size : 51,5 Mb
Release : 2013-03-08
Category : Science
ISBN : 9781468463606

Get Book

Basic Principles and Techniques of Molecular Quantum Mechanics by Ralph E. Christoffersen Pdf

New textbooks at all levels of chemistry appear with great regularity. Some fields like basic biochemistry, organic reaction mechanisms, and chemical thermody namics are well represented by many excellent texts, and new or revised editions are published sufficiently often to keep up with progress in research. However, some areas of chemistry, especially many of those taught at the graduate level, suffer from a real lack of up-to-date textbooks. The most serious needs occur in fields that are rapidly changing. Textbooks in these subjects usually have to be written by scientists actually involved in the research which is advancing the field. It is not often easy to persuade such individuals to set time aside to help spread the knowledge they have accumulated. Our goal, in this series, is to pinpoint areas of chemistry where recent progress has outpaced what is covered in any available textbooks, and then seek out and persuade experts in these fields to produce relatively concise but instructive introductions to their fields. These should serve the needs of one semester or one quarter graduate courses in chemistry and biochemistry. In some cases, the availability of texts in active research areas should help stimulate the creation of new courses. New York, New York CHARLES R. CANTOR Preface This book is not a traditional quantum chemistry textbook. Instead, it represents a concept that has evolved from teaching graduate courses in quantum chemistry over a number of years, and encountering students with diverse backgrounds.

Author : Valerio Magnasco
Publisher : John Wiley & Sons
Page : 299 pages
File Size : 40,9 Mb
Release : 2009-10-29
Category : Science
ISBN : 9780470684542

Get Book

Methods of Molecular Quantum Mechanics by Valerio Magnasco Pdf

Methods of Molecular Quantum Mechanics 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.

Author : Peter W. Atkins,Ronald S. Friedman
Publisher : Oxford University Press
Page : 552 pages
File Size : 51,7 Mb
Release : 2011
Category : Science
ISBN : 9780199541423

Get Book

Molecular Quantum Mechanics by Peter W. Atkins,Ronald S. Friedman Pdf

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.

Author : Fabien Gatti
Publisher : Springer Science & Business Media
Page : 273 pages
File Size : 53,9 Mb
Release : 2014-04-09
Category : Science
ISBN : 9783642452901

Get Book

Molecular Quantum Dynamics by Fabien Gatti Pdf

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.

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 49,5 Mb
Release : 2007-05-08
Category : Science
ISBN : 9780306483912

Get Book

Computational Chemistry by Errol G. Lewars Pdf

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. 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 Hückel 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.

Author : R. Moss
Publisher : Springer
Page : 0 pages
File Size : 52,7 Mb
Release : 2011-11-11
Category : Science
ISBN : 9400956908

Get Book

Advanced Molecular Quantum Mechanics by R. Moss Pdf

This book is primarily intended for graduate chemists and chemical physicists. Indeed, it is based on a graduate course that I give in the Chemistry Depart ment of Southampton University. Nowadays undergraduate chemistry courses usually include an introduction to quantum mechanics with particular reference to molecular properties and there are a number of excellent textbooks aimed specifically at undergraduate chemists. In valence theory and molecular spectroscopy physical concepts are often encountered that are normally taken on trust. For example, electron spin and the anomalous magnetic moment of the electron are usually accepted as postulates, although they are well understood by physicists. In addition, the advent of new techniques has led to experimental situations that can only be accounted for adequately by relatively sophisticated physical theory. Relativis tic corrections to molecular orbital energies are needed to explain X-ray photo electron spectra, while the use oflasers can give rise to multiphoton transitions, which are not easy to understand using the classical theory of radiation. Of course, the relevant equations may be extracted from the literature, but, if the underlying physics is not understood, this is a practice that is at best dissatisfy ing and at worst dangerous. One instance where great care must be taken is in the use of spectroscopically determined parameters to test the accuracy of elec tronic wave functions.

Author : R. McWeeny
Publisher : Unknown
Page : 598 pages
File Size : 48,7 Mb
Release : 1989
Category : Science
ISBN : UCSD:31822004082392

Get Book

Methods of Molecular Quantum Mechanics by R. McWeeny Pdf

Since this book was first published 20 years ago, there have been remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first edition have been absorbed into thegrowing field of "computational chemistry": but the whole fabric of the subject has also changed under the impact of techniques originating in theoretical physics. Consequently, besides rewriting much of the original text, it has been necessary to add an almost equal amount of completely new material: this covers second quantization and diagrammatic perturbation theory,symmetric and unitary group methods, new forms of valence bond theory, dynamic properties and response, propagator and equation-of-motiontechniques and the theory of intermolecular forces. Problems (withhints on solutions) appear at the end of each chapter and form a valuable supplement to the text. Like the first edition, this is a "teaching book" which follows a deductive step-by-step path from basic principles up to the current frontiers of research. Although aimed primarily at graduate students and their teachers, it should be standard reference for all who come in contact with modern theories of the electronic structure and properties of molecules. 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 completly revised the text and has added a wealth of new material and example problems.

Author : Valerio Magnasco
Publisher : Elsevier
Page : 748 pages
File Size : 54,6 Mb
Release : 2006-12-20
Category : Science
ISBN : 008046680X

Get Book

Elementary Methods of Molecular Quantum Mechanics by Valerio Magnasco Pdf

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

Author : Markus Reiher,Alexander Wolf
Publisher : John Wiley & Sons
Page : 780 pages
File Size : 52,5 Mb
Release : 2009-02-17
Category : Science
ISBN : 9783527312924

Get Book

Relativistic Quantum Chemistry by Markus Reiher,Alexander Wolf Pdf

"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 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." --Book Jacket.

Author : Peter William Atkins
Publisher : Unknown
Page : 128 pages
File Size : 51,9 Mb
Release : 1970
Category : Quantum chemistry
ISBN : OCLC:895154471

Get Book

Molecular Quantum Mechanics by Peter William Atkins Pdf

Author : Raphael D. Levine
Publisher : Courier Corporation
Page : 351 pages
File Size : 44,9 Mb
Release : 2011-11-30
Category : Science
ISBN : 9780486150642

Get Book

Quantum Mechanics of Molecular Rate Processes by Raphael D. Levine Pdf

This survey of applications of the theory of collisions and rate processes to molecular problems explores collisions of molecules with internal structure, generalized Ehrenfest theorem, theory of reactive collisions, and role of symmetry. It also reviews partitioning technique, equivalent potentials and quasibound states, theory of direct reactions, more. 1969 edition.

Author : D. P. Craig,T. Thirunamachandran
Publisher : Courier Corporation
Page : 336 pages
File Size : 47,8 Mb
Release : 2012-11-13
Category : Science
ISBN : 9780486135632

Get Book

Molecular Quantum Electrodynamics by D. P. Craig,T. Thirunamachandran Pdf

Self-contained, systematic introduction examines application of quantum electrodynamics to interpretation of optical experiments on atoms and molecules and explains the quantum theory of electromagnetic radiation and its interaction with matter.

Author : Linus Pauling,E. Bright Wilson
Publisher : Courier Corporation
Page : 496 pages
File Size : 40,8 Mb
Release : 2012-06-08
Category : Science
ISBN : 9780486134932

Get Book

Introduction to Quantum Mechanics with Applications to Chemistry by Linus Pauling,E. Bright Wilson Pdf

Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.

Author : Kaoru Yamanouchi
Publisher : Springer
Page : 0 pages
File Size : 51,5 Mb
Release : 2015-03-07
Category : Science
ISBN : 3642446280

Get Book

Quantum Mechanics of Molecular Structures by Kaoru Yamanouchi Pdf

At a level accessible to advanced undergraduates, this textbook explains the fundamental role of quantum mechanics in determining the structure, dynamics, and other properties of molecules. Readers will come to understand the quantum-mechanical basis for harmonic oscillators, angular momenta and scattering processes. Exercises are provided to help readers deepen their grasp of the essential phenomena.