HANDBOOK OF COMPUTATIONAL QUANTUM CHEMISTRY DOVER BOOKS ON CHEMISTRY

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Handbook Of Computational Quantum Chemistry

Author : David B. Cook
ISBN : 9780486443072
Genre : Science
File Size : 25.90 MB
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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.
Category: Science

Handbook Of Computational Chemistry

Author : Jerzy Leszczynski
ISBN : 9789400707115
Genre : Computers
File Size : 47.23 MB
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This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Category: Computers

Modern Quantum Chemistry

Author : Attila Szabo
ISBN : 9780486134598
Genre : Science
File Size : 24.18 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.
Category: Science

Problems And Solutions In Quantum Chemistry And Physics

Author : Charles S. Johnson
ISBN : 9780486151533
Genre : Science
File Size : 29.26 MB
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Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.
Category: Science

Introduction To Quantum Mechanics With Applications To Chemistry

Author : Linus Pauling
ISBN : 9780486134932
Genre : Science
File Size : 36.2 MB
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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.
Category: Science

Essentials Of Computational Chemistry

Author : Christopher J. Cramer
ISBN : 9781118712276
Genre : Science
File Size : 27.72 MB
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Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Category: Science

Molecular Electronic Structure Theory

Author : Trygve Helgaker
ISBN : 9781119019558
Genre : Science
File Size : 55.66 MB
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Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Category: Science

Primer Of Quantum Mechanics

Author : Marvin Chester
ISBN : 9780486138206
Genre : Science
File Size : 83.94 MB
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Introductory text examines classical quantum bead on a track: state and representations; operator eigenvalues; harmonic oscillator and bound bead in a symmetric force field; bead in spherical shell. 1992 edition.
Category: Science

Electron Correlation In Molecules

Author : S. Wilson
ISBN : 9780486150222
Genre : Science
File Size : 22.88 MB
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This text addresses one of theoretical chemistry's central problems. Topics include molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, and related topics. 1984 edition.
Category: Science

Computational Chemistry

Author : Errol G. Lewars
ISBN : 9789048138609
Genre : Science
File Size : 32.43 MB
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This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Category: Science