An Introduction to Theoretical Chemistry PDF Download
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Author: Jack Simons
Publisher: Cambridge University Press
ISBN: 9780521530477
Category : Science
Languages : en
Pages : 484
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Book Description
Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Author: Jack Simons
Publisher: Cambridge University Press
ISBN: 9780521530477
Category : Science
Languages : en
Pages : 484
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Book Description
Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Author: Clifford Dykstra
Publisher: Elsevier
ISBN: 0080456243
Category : Science
Languages : en
Pages : 1336
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Book Description
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Author: Patrick Norman
Publisher: John Wiley & Sons
ISBN: 1118794834
Category : Technology & Engineering
Languages : en
Pages : 484
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Book Description
A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.
Author: Jan C. A. Boeyens
Publisher: Springer Science & Business Media
ISBN: 1402085451
Category : Science
Languages : en
Pages : 332
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Book Description
"Chemistry from First Principles" examines the appearance of matter in its most primitive form. It features the empirical rules of chemical affinity that regulate the synthesis and properties of molecular matter, analyzes the compatibility of the theories of chemistry with the quantum and relativity theories of physics, formulates a consistent theory based on clear physical pictures and manageable mathematics to account for chemical concepts such as the structure and stability of atoms and molecules. This text also explains the self-similarity between space-time, nuclear structure, covalent assembly, biological growth, planetary systems, and galactic conformation.
Author: V.P. Gupta
Publisher: Academic Press
ISBN: 0128035013
Category : Science
Languages : en
Pages : 480
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Book Description
Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. - Simplified mathematical content and derivations for reader understanding - Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) - Accessible level for students and researchers interested in the use of quantum chemistry tools
Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 0195357736
Category : Science
Languages : en
Pages : 344
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Book Description
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Author: Addy Pross
Publisher: Wiley-Interscience
ISBN:
Category : Science
Languages : en
Pages : 320
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Book Description
This approach to the general problem of organic reactivity combines classical organic chemistry with new theoretical ideas developed by the author. The text contains a non-mathematical description of the curve crossing model, expressed in the language of qualitative valence bond theory.
Author: K. I. Ramachandran
Publisher: Springer Science & Business Media
ISBN: 3540773045
Category : Science
Languages : en
Pages : 405
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Book Description
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Author: Robert K. Nesbet
Publisher: Cambridge University Press
ISBN: 1139435698
Category : Science
Languages : en
Pages : 245
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Book Description
This book brings together the essential ideas and methods behind applications of variational theory in theoretical physics and chemistry. The emphasis is on understanding physical and computational applications of variational methodology rather than on rigorous mathematical formalism. The text begins with an historical survey of familiar variational principles in classical mechanics and optimization theory, then proceeds to develop the variational principles and formalism behind current computational methodology for bound and continuum quantum states of interacting electrons in atoms, molecules, and condensed matter. It covers multiple-scattering theory, including a detailed presentation of contemporary methodology for electron-impact rotational and vibrational excitation of molecules. The book ends with an introduction to the variational theory of relativistic fields. Ideal for graduate students and researchers in any field that uses variational methodology, this book is particularly suitable as a backup reference for lecture courses in mathematical methods in physics and theoretical chemistry.
Author: Chris Mocella
Publisher: CRC Press
ISBN: 1420018094
Category : House & Home
Languages : en
Pages : 248
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Book Description
Primarily driven by advancing technology and concerns for safety, advancement in the world of pyrotechnics and high-energy materials has exploded in the past 25 years. The promulgation of new government regulations places new and more stringent restrictions on the materials that may be used in energetic mixtures. These regulations now mandate numerous training programs, and initiate other actions, such as OSHA’s Process Safety Management standard, intended to eliminate accidents and incidents. Unfortunately, the US lacks an organized, broad-range academic program to cover the science and use of energetic materials and educate the next generation of pyrotechnicians. Designed as a bridge to allow a smooth and confident transition for personnel coming from a chemistry background into the practical world of explosives, Chemistry of Pyrotechnics: Basic Principles and Theory, Second Edition emphasizes basic chemical principles alongside practical, hands-on knowledge in the preparation of energetic mixtures. It examines the interactions between and adaptations of pyrotechnics to changing technology in areas such as obscuration science and low-signature flame emission. Much more than a simple how-to guide, the book discusses chemical and pyrotechnic principles, components of high-energy mixtures, and elements of ignition, propagation, and sensitivity. It offers heat compositions, including ignition mixes, delays, thermites, and propellants and investigates the production of smoke and sound as well as light and color. Promoting the growth and expansion of pyrotechnics as a science, Chemistry of Pyrotechnics: Basic Principles and Theory, Second Edition provides practitioners with the ability to apply chemical principles and logic to energetic materials and thereby make the field as productive, useful, and safe as possible.
