[PDF] Download: quantum chemistry eBook

Author: Donald A. McQuarrie
Publisher: University Science Books
ISBN: 9781891389504
Size: 14.49 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 690
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The biggest change in the years since the first edition is the proliferation of computational chemistry programs that calculate molecular properties. McQuarrie presents step-by-step SCF calculations of a helium atom and a hydrogen molecule, in addition to including the Hartree-Fock method and post-Hartree-Fock methods.

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Author: Frank L. Pilar
Publisher: Courier Corporation
ISBN: 9780486414645
Size: 34.14 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 599
View: 4254

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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.

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Author: R.K. Prasad
Publisher: New Age International
ISBN: 9788122412642
Size: 43.98 MB
Format: PDF
Category :
Languages : en
Pages : 572
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Author: Henry F. Schaefer III
Publisher: Courier Corporation
ISBN: 0486151417
Size: 65.28 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 176
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For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.

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Author: R.K. Prasad
Publisher: New Age International
ISBN: 812241740X
Size: 14.93 MB
Format: PDF, Mobi
Category : Quantum chemistry
Languages : en
Pages : 538
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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.

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Author: R. K. Prasad
Publisher: New Age International
ISBN: 9788122411140
Size: 55.45 MB
Format: PDF, Kindle
Category : Quantum chemistry
Languages : en
Pages : 388
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This Book Supplements The Author'S Text On Quantum Chemistry. It Helps, Through Exercises, Illustrations And Numerical Examples, In Clearer Understanding Of The Subject And Development Of The Proper Kind Of Intuition. The Collection Of Problems For Which Solutions Are Also Provided, It Is Believed, Is Unique. There Is A Wider Range Of Applications In Each Chapter Than Can Be Found In Any Text. Each Chapter Begins With A Brief Introduction And Is Followed By Problems Of Increasing Difficulty. Besides A Number Of More Or Less Standard Problems, Some Standard Topics, E.G. Harmonic Oscillator, Have Been Presented In The Problem-And-Answer Format. The Book Is A Self Educator For Those Undergoing Courses In Quantum Chemistry And A Lever For Those Desirous Of Taking Up Research In The Subtle Areas Of Fundamental Chemistry.

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Author: Hinne Hettema
Publisher: World Scientific
ISBN: 981022771X
Size: 22.39 MB
Format: PDF
Category : Science
Languages : en
Pages : 478
View: 512

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Chemical physics is presently a very active field, where theoretical computation and accurate experimentation have led to a host of exciting new results. Among these are the possibility of state-to-state reactive scattering, the insights in non-adiabatic chemistry, and, from the computational perspective, the use of explicitly correlated functions in quantum chemistry. Many of these present-day developments use ideas, derivations and results that were obtained in the very early days of quantum theory, in the 1920s and 1930s.Much of this material is hard to study for readers not familiar with German. This volume presents English translations of some of the most important papers. The choice of material is made with the relevance to present-day researchers in mind. Included are seminal papers by M Born and J R Oppenheimer, J von Neumann and E Wigner, E A Hylleraas, F London, F Hund, H A Kramers, R de L Kronig and F Hückel, among others.

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Author: David B Cook
Publisher: World Scientific Publishing Company
ISBN: 1911299581
Size: 29.67 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 332
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This book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry. Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter. The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.

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Author: J. E. House
Publisher: Academic Press
ISBN: 9780123567710
Size: 66.40 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : en
Pages : 291
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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).

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Author: A K Chandra
Publisher: Tata McGraw-Hill Education
ISBN: 9780074620540
Size: 24.27 MB
Format: PDF, Kindle
Category : Quantum chemistry
Languages : en
Pages : 390
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Author: John P. Lowe
Publisher: Elsevier
ISBN: 0080470785
Size: 57.85 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 728
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Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises. Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems Provides thorough treatment of the simple systems basic to this subject Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry Treats MO theory from simple Huckel through ab intio methods in current use Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules Presents group theory in a context of MO applications Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions Develops MO theory of periodic systems, with applications to organic polymers.

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Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Size: 53.97 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 480
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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.

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Author: Tamás Veszprémi
Publisher: Springer Science & Business Media
ISBN: 1461541891
Size: 69.26 MB
Format: PDF
Category : Science
Languages : en
Pages : 383
View: 1389

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`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

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Author: Ira N. Levine
Publisher: Prentice Hall
ISBN: 9780136131069
Size: 27.16 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 751
View: 4196

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Integrating many new computer-oriented examples and problems throughout, this modern introduction to quantum chemistry covers quantum mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties. Covers such areas as the Schrödinger Equation, harmonic oscillator, angular momentum, hydrogen atom, theorems of quantum mechanics, electron spin and the Pauli Principle, the Virial Theorem and the Hellmann-Feynman Theorem, and more. Contains solid presentations of the mathematics needed for quantum chemistry, clearly explaining difficult or subtle points in detail. Offers full, step-by-step examinations of derivations that are easy to follow and understand. Offers comprehensive coverage of recent, revolutionary advances in modern quantum-chemistry methods for calculating molecular electronic structure, including the ab initio and semiempirical methods for molecular calculations. Now integrates over 500 problems throughout, with a substantial increase in the amount of computer applications, and fully updated discussions of molecular electronic structure calculations.For professionals in all branches of chemistry.

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