quantum chemistry

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Ideas Of Quantum Chemistry

Author : Lucjan Piela
ISBN : 9780444594570
Genre : Science
File Size : 69. 67 MB
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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among 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 digestible 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. An appendix on the Internet supplements this book. 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

Quantum Chemistry

Author : Ajit J Thakkar
ISBN : 9781627054171
Genre : Science
File Size : 67. 56 MB
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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

Quantum Chemistry

Author : Donald Allan McQuarrie
ISBN : 1891389505
Genre : Science
File Size : 59. 62 MB
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One of the best-selling Quantum Chemistry textbooks in the US.

Fundamentals Of Quantum Chemistry

Author : J. E. House
ISBN : 0123567718
Genre : Science
File Size : 54. 39 MB
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This is a self-contained student-friendly introduction to the key concepts of quantum chemistry. The math is developed as needed and motivated by the concepts themselves. (Midwest).

Elementary Quantum Chemistry

Author : Frank L. Pilar
ISBN : 0486414647
Genre : Science
File Size : 71. 65 MB
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Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

Advances In Quantum Chemistry

Author : John R. Sabin
ISBN : 9780080467399
Genre : Science
File Size : 64. 62 MB
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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. Publishes articles, invited reviews and proceedings of major international conferences and workshops Compiled by the leading international researchers in quantum and theoretical chemistry Highlights the important, interdisciplinary developments

Modern Quantum Chemistry

Author : Attila Szabo
ISBN : 9780486134598
Genre : Science
File Size : 39. 37 MB
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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.

Quantum Chemistry

Author : R.K. Prasad
ISBN : 9788122417401
Genre : Quantum chemistry
File Size : 71. 47 MB
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The Third Edition Of Quantum Chemistry Is A Fully Updated Textbook Covering The Model Syllabus For M.Sc General Course Recently Circulated By Ugc To All Indian Universities.The Book Contains The Developments That Led To Me Evolution Of Quantum Mechanics As Well As The Basic Concepts Of Quantum Mechanical Formalism In As Simple Terms As Possible. The Exposition Of The Principles Is Followed By Application To Transnational Motion Of Micro Particles (With Infinite And Finite Barriers), Vibrational And Rotational Motions, Perturbation And Variation Methods Atomic Structure, Etc.The Ories Of Chemical Bond - Molecular Orbital And Valence Bond - In Diatomic As Well As Polyatomic Molecules Are Elaborately Expanded With Sufficient Examples. In Poly Electronic Atoms And Polyatomic Molecules, The Apparently Complicated Theories - Hfrscf, Configuration Interaction, Extended Huckel Theory, Etc. Are Presented With Utmost Clarity And Examples. The Chapter On Molecular Symmetry And Group Theory, Which Find Frequent Applications In Simplifying Problems Particularly In Mo Treatment, Is An Additional Feature. Steps Involved In Mathematical Derivations Are Presented In Full Leaving No Ambiguity. Illustrative Examples And Practice Problems, With Hints Provided, Are Given In Every Chapter. The Book May Prove To Be A Self-Educator.

Mathematics For Quantum Chemistry

Author : Jay Martin Anderson
ISBN : 9780486151489
Genre : Science
File Size : 31. 22 MB
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Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Principles And Applications Of Quantum Chemistry

Author : V.P. Gupta
ISBN : 9780128035016
Genre : Science
File Size : 63. 97 MB
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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

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