Download or read book Quantum Mechanics of Molecular Structures written by Kaoru Yamanouchi and published by Springer. This book was released on 2015-03-07 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Quantum Mechanics of Molecular Rate Processes written by Raphael D. Levine and published by Courier Corporation. This book was released on 2011-11-30 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by John Wiley & Sons. This book was released on 2009-10-29 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Basic Molecular Quantum Mechanics written by Steven A. Adelman and published by CRC Press. This book was released on 2021-08-01 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Relativistic Quantum Theory of Atoms and Molecules written by Ian P Grant and published by Springer Science & Business Media. This book was released on 2007-04-15 with total page 813 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Molecular Electronic Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Download or read book Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by John Wiley & Sons. This book was released on 2009-12-21 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book A Guide to Molecular Mechanics and Quantum Chemical Calculations written by Warren J. Hehre and published by . This book was released on 2003 with total page 796 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Lectures On Chemical Bonding And Quantum Chemistry written by Datta Sambhu N and published by World Scientific. This book was released on 2019-02-25 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: The concept of a chemical bond evolved from a variety of experimental observations. It became useful to understand, at times even predict, the molecular structure, reactivity and mechanism of chemical reactions. Every aspect of the concept of bonding received a quantitative interpretation from the advent of quantum mechanics and its application to chemistry.In Lectures on Chemical Bonding and Quantum Chemistry the reader will find a comprehensive discourse on the basic interpretation of the chemical bond as well as current understanding in terms of a 'dancing' molecule that not only travels, rotates and pulsates around an equilibrium molecular structure, but also interacts and collides with other molecules, thereby transferring linear and angular momentum characteristics and adjusting total energies. One will also find a thorough survey of quantum mechanical methodologies for calculation of molecular characteristics in specific states and their changes under spectroscopic transitions, tunneling, electron and proton transfer phenomena, and so on. Guides to more advanced levels of theory are also provided.
Download or read book Atoms in Molecules written by Richard F. W. Bader and published by Oxford University Press on Demand. This book was released on 1994 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It isthe purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties ofmatter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.
Download or read book Quantum Theory for Chemical Applications written by Jochen Autschbach and published by Oxford University Press, USA. This book was released on 2020-09-17 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Download or read book Second Quantized Approach to Quantum Chemistry written by Peter R. Surjan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to give a simple, short, and elementary introduction to the second quantized formalism as applied to a many-electron system. It is intended for those, mainly chemists, who are familiar with traditional quantum chemistry but have not yet become acquainted with second quantization. The treatment is, in part, based on a series of seminars held by the author on the subject. It has been realized that many quantum chemists either interested in theory or in applications, being educated as chemi~ts and not as physicists, have never devoted themselves to taking a course on the second quantized approach. Most available textbooks on this topic are not very easy to follow for those who are not trained in theory, or they are not detailed enough to offer a comprehensive treatment. At the same time there are several papers in quantum chemical literature which take advantage of using second quantization, and it would be worthwhile if those papers were accessible for a wider reading public. For this reason, it is intended in this survey to review the basic formalism of second quantization, and to treat some selected chapters of quantum chemistry in this language. Most derivations will be carried out in a detailed manner, so the reader need not accept gaps to understand the result.
Download or read book Fundamentals of Quantum Chemistry written by Michael P. Mueller and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.
Download or read book Quantum Mechanical Foundations of Molecular Spectroscopy written by Max Diem and published by John Wiley & Sons. This book was released on 2021-07-19 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise textbook bridging quantum theory and spectroscopy! Designed as a practical text, Quantum Mechanical Foundations of Molecular Spectroscopy covers the quantum mechanical fundamentals of molecular spectroscopy from the view of a professional spectroscopist, rather than a theoretician. Written by a noted expert on the topic, the book puts the emphasis on the relationship between spectroscopy and quantum mechanics, and provides the background information and derivations of the subjects needed to understand spectroscopy including: stationary energy states, transitions between these states, selection rules, and symmetry. The phenomenal growth of all forms of spectroscopy over the past eight decades has contributed enormously to our understanding of molecular structure and properties. Today spectroscopy covers a broad field including the modern magnetic resonance techniques, non-linear, laser and fiber-based spectroscopy, surface and surface-enhanced spectroscopy, pico- and femtosecond time resolved spectroscopy, and many more. This up-to-date resource discusses several forms of spectroscopy that are used in many fields of science, such as fluorescence, surface spectroscopies, linear and non-linear Raman spectroscopy and spin spectroscopy. This important text: Contains the physics and mathematics needed to understand spectroscopy Explores spectroscopic methods the are widely used in chemistry, biophysics, biology, and materials science Offers a text written by an experienced lecturer and practitioner of spectroscopic methods Includes detailed explanations and worked examples Written for chemistry, biochemistry, material sciences, and physics students, Quantum Mechanical Foundations of Molecular Spectroscopy provides an accessible text for understanding molecular spectroscopy.
Download or read book Chemistry Quantum Mechanics and Reductionism written by H. Primas and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to provide a deeper insight into the modern theories of molecular matter. It incorporates the most important developments which have taken place during the last decades and reflects the modern trend to abstraction. At the present state of the art we have acquired a fairly good knowledge of "how to. compute" small molecules us ing the methods of quantum chemistry. Yet, in spite of many statements to the contrary and many superficial discussions, the theoretical basis of chemistry and biology is not safely in our hands. It is all but impossible to summarize the modern developments of the theory of matter in nontechnical language. But I hope that I can give some feeling for the problems, the intellectual excitements and the wor ries of some theoreticians. I know very well that such an enterprise is a dangerous adventure and that one says that a clever scientist should take care of his reputation by barricading himself behind the safe wall of his speciality. This volume is not meant to be a textbook; in many respects it has complementary goals. For good and bad reasons, most textbooks ignore the historical and philosophical aspects and go ahead on the basis of crude simplifications; many even lie like the devil and do not shrink from naive indoctrination. Some sections of this book can be read as commentaries on our standard texts, they are intended to stir the waters with controversy.
Download or read book Molecular Quantum Mechanics written by Peter W. Atkins and published by Oxford University Press. This book was released on 2011 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
