Ideas of Quantum Chemistry

Ideas of Quantum Chemistry

The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter.

Author: Lucjan Piela

Publisher: Elsevier

ISBN: 0080466761

Category: Science

Page: 1120

View: 432

Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Categories: Science

Ideas of Quantum Chemistry

Ideas of Quantum Chemistry

This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field.

Author: Lucjan Piela

Publisher: Elsevier

ISBN: 9780444642479

Category: Science

Page: 795

View: 571

Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schrödinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field. Provides fully updated coverage on an extensive range of both foundational and complex topics Uses an innovative structure to emphasize relationships between topics and help readers tailor their own path through the book Includes new sections on Time-Energy Uncertainty and Virial Theorem
Categories: Science

Contemporary Quantum Chemistry

Contemporary Quantum Chemistry

This instruction in quantum chemistry is either added to the more traditional topics of physical chemistry or given separately; at Syracuse University it forms the third semester of the physical chemistry sequence.

Author: J. Goodisman

Publisher: Springer Science & Business Media

ISBN: 9781468422689

Category: Science

Page: 376

View: 894

Some knowledge of the principles of quantum mechanics and how they are applied to theoretical chemistry, it is generally agreed, should be part of the education of all chemists. This instruction in quantum chemistry is either added to the more traditional topics of physical chemistry or given separately; at Syracuse University it forms the third semester of the physical chemistry sequence. While a wide variety of textbooks and monographs on the subject of quantum chemistry exists, the author of the present text found that none of them was satisfactory for his purposes, i. e. , none fit his ideas of what subjects should be discussed and in what way. This book is presented with the hope that others with similar experiences will agree with him and endorse his conclusions. The undergraduate student to whom our attentions are directed is a chemistry major, but probably will not go on to graduate school in physical chemistry. He may take several more chemistry courses as an undergraduate and then seek a position in industry, or perhaps he will do graduate work in organic or inorganic chemistry. (Of course, one never stops hoping that, as a result of this first course, he will decide to learn more quantum chem istry.
Categories: Science

Philosophical Perspectives in Quantum Chemistry

Philosophical Perspectives in Quantum Chemistry

Still these sorts of contributions are fundamentally syntheses of chemical and quantum mechanical ideas in that they begin with the perspective on molecules that is crucial to organic chemistry and then seek to refine it with ideas from ...

Author: Olimpia Lombardi

Publisher: Springer Nature

ISBN: 9783030983734

Category: Science

Page: 247

View: 842

This book explores the philosophy and the foundations of quantum chemistry. It features chapters written by experts in the field. The contributions analyze quantum chemistry as a discipline, in particular, its relation with both chemistry and physics from the viewpoint of realism and reduction. Coverage includes such topics as quantum chemistry as an “in-between” discipline, molecular structure and quantum mechanics, quantum chemical models, and atoms and molecules in quantum chemistry. The interest of this book is twofold. First, the contributions aim to update and refresh the discussions regarding the foundations of quantum chemistry. Second, they seek to develop new philosophical perspectives that this discipline can suggest to philosophers of science. From its origins, quantum chemistry filled a problematic position in the disciplinary space. On the one hand, it is a branch of theoretical chemistry. On the other hand, it appeals essentially to theoretical tools coming from physics. This peculiar position triggered conceptual questions about its own identity. Inside this book, readers will find updated discussions on the foundations and the philosophy of this complex discipline.
Categories: Science

Quantum Chemistry

Quantum Chemistry

This book is designed to help the non-specialist user of these tools achieve a basic understanding of the underlying concepts of quantum chemistry. The emphasis is on explaining ideas rather than on the enumeration of facts and/or the ...

Author: Ajit J Thakkar

Publisher: Morgan & Claypool Publishers

ISBN: 9781627054171

Category: Science

Page: 124

View: 774

This book is designed to help the non-specialist user of spectroscopic measurements and electronic structure computations to achieve a basic understanding of the underlying concepts of quantum chemistry. The book can be used to teach introductory quantum c
Categories: Science

Conceptual Trends in Quantum Chemistry

Conceptual Trends in Quantum Chemistry

As a consequence of the various developments, one can now critically appraise the ideas that were generated in ... In this essay we are concerned with three particular aspects of quantum mechanics in modern chemistry, ...

Author: Eugene S. Kryachko

Publisher: Springer Science & Business Media

ISBN: 9789401108522

Category: Science

Page: 250

View: 283

The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists, are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can only answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
Categories: Science

The Picture Book of Quantum Mechanics

The Picture Book of Quantum Mechanics

The aim of this book is to explain the basic concepts and phenomena of quantum mechanics by means of visualisation.

Author: Siegmund Brandt

Publisher: Springer

ISBN: 1493936956

Category: Science

Page: 472

View: 500

The aim of this book is to explain the basic concepts and phenomena of quantum mechanics by means of visualisation. Computer-generated illustrations in color are used extensively throughout the text, helping to establish the relation between quantum mechanics—wave functions, interference, atomic structure, and so forth—and classical physics—point mechanics, statistical mechanics, and wave optics. Even more important, by studying the pictures in parallel with the text, readers develop an intuition for such notoriously abstract phenomena as: the tunnel effect excitation and decay of metastable states wave-packet motion within a well systems of distinguishable and indistinguishable particles free wave packets and scattering in 3 dimensions angular-momentum decomposition stationary bound states in various 3-dimensional potentials hybrid states Kepler motion of wave packets in the Coulomb field spin and magnetic resonance Illustrations from experiments in a variety of fields, including chemistry, and molecular, atomic, nuclear, and particle physics, underline the basic as well as the practical importance of quantum mechanics. In the present, fourth edition all computer graphics are presented in full colour. It also contains additional physics topics such as hybridisation.
Categories: Science

Quantum Chemistry and Computing for the Curious

Quantum Chemistry and Computing for the Curious

We outline and introduce basic quantum chemical concepts that are discussed in a modern fashion and relate these concepts to quantum information theory and computation. We use Python, PySCF, and Qiskit Nature for illustrative purposes.

Author: Keeper L. Sharkey

Publisher: Packt Publishing Ltd

ISBN: 9781803238593

Category: Mathematics

Page: 354

View: 209

Acquire knowledge of quantum chemistry concepts, the postulates of quantum mechanics, and the foundations of quantum computing, and execute illustrations made with Python code, Qiskit, and open-source quantum chemistry packages Key Features • Be at the forefront of a quest for increased accuracy in chemistry applications and computing • Get familiar with some open source quantum chemistry packages to run your own experiments • Develop awareness of computational chemistry problems by using postulates of quantum mechanics Book Description Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you'll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations. Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistry What you will learn • Understand mathematical properties of the building blocks of matter • Run through the principles of quantum mechanics with illustrations • Design quantum gate circuit computations • Program in open-source chemistry software packages such as Qiskit® • Execute state-of-the-art-chemistry calculations and simulations • Run companion Jupyter notebooks on the cloud with just a web browser • Explain standard approximations in chemical simulations Who this book is for Professionals interested in chemistry and computer science at the early stages of learning, or interested in a career of quantum computational chemistry and quantum computing, including advanced high school and college students. Helpful to have high school level chemistry, mathematics (algebra), and programming. An introductory level of understanding Python is sufficient to read the code presented to illustrate quantum chemistry and computing
Categories: Mathematics

Ideas of Quantum Chemistry

Ideas of Quantum Chemistry

Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic motions, density functional theory (DFT), electric and magnetic fields, intermolecular ...

Author: Lucjan Piela

Publisher:

ISBN: 044464248X

Category: Science

Page: 688

View: 735

Ideas of Quantum Chemistry, Volume Two: Interactions highlights the motions and systems in quantum chemistry and the models and tools used to assess them, thus giving detailed insights into the behaviors underlying quantum chemistry. Using an innovative structure to show the logical relationships between different topics, systems and methods, it answers questions and emphasizes knowledge using practical examples. Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic motions, density functional theory (DFT), electric and magnetic fields, intermolecular interactions, chemical reactions and information processing. This third release has been updated and revised to cover the latest developments in the field. It can be used on its own as a guide to key interactions and tools or in combination with Volume Two to give a complete overview of the field. Features a practical range of quantum chemical problems throughout to support further understanding of interactions Uses informal language and unique structure to make complex topics accessible Includes new sections on Electronic Currents, Electron Autocorrelation and Spintronics
Categories: Science

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical ...

Author: David B. Cook

Publisher: Courier Corporation

ISBN: 9780486443072

Category: Science

Page: 852

View: 436

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Categories: Science