Principles And Applications Of Quantum Chemistry
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Author | : V.P. Gupta |
Publisher | : Academic Press |
Total Pages | : 480 |
Release | : 2015-10-15 |
Genre | : Science |
ISBN | : 0128035013 |
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 | : Linus Pauling |
Publisher | : Courier Corporation |
Total Pages | : 500 |
Release | : 2012-06-08 |
Genre | : Science |
ISBN | : 0486134938 |
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 | : Robert A. Evarestov |
Publisher | : Springer Science & Business Media |
Total Pages | : 559 |
Release | : 2007-08-16 |
Genre | : Science |
ISBN | : 3540487484 |
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 | : K. I. Ramachandran |
Publisher | : Springer Science & Business Media |
Total Pages | : 405 |
Release | : 2008-05-20 |
Genre | : Science |
ISBN | : 3540773045 |
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 | : Attila Szabo |
Publisher | : Courier Corporation |
Total Pages | : 484 |
Release | : 2012-06-08 |
Genre | : Science |
ISBN | : 0486134598 |
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 | : Jean-Louis Calais |
Publisher | : Wiley-Interscience |
Total Pages | : 0 |
Release | : 1994-10-28 |
Genre | : Science |
ISBN | : 9780471594352 |
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 | : David V. George |
Publisher | : Elsevier |
Total Pages | : 284 |
Release | : 2013-10-22 |
Genre | : Science |
ISBN | : 1483278557 |
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 |
Total Pages | : 405 |
Release | : 2008-06-13 |
Genre | : Science |
ISBN | : 3540773029 |
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 | : David O. Hayward |
Publisher | : Royal Society of Chemistry |
Total Pages | : 196 |
Release | : 2002 |
Genre | : Education |
ISBN | : 9780854046072 |
This book is designed to provide chemistry undergraduates with a basic understanding of the principles of quantum mechanics.
Author | : S. M. Blinder |
Publisher | : John Wiley & Sons |
Total Pages | : 292 |
Release | : 2023-11-08 |
Genre | : Science |
ISBN | : 1394191162 |
A Primer on Quantum Chemistry A practical and accessible guide to the applications of quantum chemistry Quantum chemistry, the branch of physical chemistry which applies quantum mechanical principles to the study of chemical systems, has become an integral part of the study of matter. Concerned with understanding quantum effects at the atomic and molecular level, quantum chemistry underlies an immense range of modern technologies. A Primer on Quantum Chemistry provides a lucid introduction to the difficult mathematical and conceptual foundations of this essential field. It incorporates Mathematica for operations in algebra and calculus, enabling readers to focus on the physical and chemical principles. It thereby equips students with the tools used by professional scientists in applications of quantum chemistry. A Primer on Quantum Chemistry readers will also find: Detailed treatment of subjects including the Schrödinger equation and many more Supplemental online material including problems, solutions, and details of Mathematica computations A carefully developed pedagogical approach that streamlines student progress through the subject A Primer on Quantum Chemistry is a must-own for graduate and advanced undergraduate students in chemistry, physics, and related subjects.