[PDF] Principles And Applications Of Quantum Chemistry eBook

Author : V.P. Gupta
Publisher : Academic Press
Page : 480 pages
File Size : 26,18 MB
Release : 2015-10-15
Category : Science
ISBN : 0128035013

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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 : Jochen Autschbach
Publisher : Oxford University Press
Page : 416 pages
File Size : 46,61 MB
Release : 2020-12-07
Category : Science
ISBN : 0190920815

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Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important--now more than ever--that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.

Author : Linus Pauling
Publisher : Courier Corporation
Page : 500 pages
File Size : 21,85 MB
Release : 2012-06-08
Category : Science
ISBN : 0486134938

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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 : K. I. Ramachandran
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 33,15 MB
Release : 2008-05-20
Category : Science
ISBN : 3540773045

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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 A. Evarestov
Publisher : Springer Science & Business Media
Page : 559 pages
File Size : 37,17 MB
Release : 2007-08-16
Category : Science
ISBN : 3540487484

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This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.

Author : Jean-Louis Calais
Publisher : Wiley-Interscience
Page : 0 pages
File Size : 17,10 MB
Release : 1994-10-28
Category : Science
ISBN : 9780471594352

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A comprehensive, practical examination of the basic principles andinner mechanics of matter . . . Moving from pure principles to real applications, the QuantumChemistry Workbook is a step-by-step study guide to the innerworkings of nature's fundamental systems: free atoms, smallmolecules, polymers, and crystals. Beginning with a short, clearsummary of the basics of quantum mechanics, the Workbook offers achapter-by-chapter exposition in a highly interactive exercise andquestion format that allows readers to work through the mainconcepts discussed. Not simply a conventional workbook, the QuantumChemistry Workbook encourages discovery and original reflection,allowing users, through its rigorous give and take, to discover theintriguing connections hidden within the science. The Workbookincludes: * A comparative overview of how basic concepts and principlesactually work in free atoms, small molecules, polymers, andcrystals * A practical look at the approximation level of a one-electrontype * A complete examination of momentum space, with numerousconceptual illustrations * Atomic units used throughout An essential companion to any textbook on chemistry and physics,the Quantum Chemistry Workbook is ideal for professors interestedin giving students a firm grasp of the working basics of thescience. For students and professionals interested in pursuing thefundamentals of quantum chemistry on their own, the Workbook is anincomparable introduction and study tool.

Author : Attila Szabo
Publisher : Courier Corporation
Page : 484 pages
File Size : 37,29 MB
Release : 2012-06-08
Category : Science
ISBN : 0486134598

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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.

Author : David V. George
Publisher : Elsevier
Page : 284 pages
File Size : 22,46 MB
Release : 2013-10-22
Category : Science
ISBN : 1483278557

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Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 36,35 MB
Release : 2008-06-13
Category : Science
ISBN : 3540773029

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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 : Amnon Yariv
Publisher : Courier Corporation
Page : 322 pages
File Size : 49,96 MB
Release : 2013-01-01
Category : Science
ISBN : 0486499863

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Based on a Cal Tech course, this is an outstanding introduction to formal quantum mechanics for advanced undergraduates in applied physics. The treatment's exploration of a wide range of topics culminates in two eminently practical subjects, the semiconductor transistor and the laser. Each chapter concludes with a set of problems. 1982 edition.