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Author: Saul Epstein
Publisher: Elsevier
ISBN: 0323157475
Category : Science
Languages : en
Pages : 289
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Book Description
The Variation Method in Quantum Chemistry is generally a description of the basic theorems and points of view of the method. Applications of these theorems are also presented through several variational procedures and concrete examples. The book contains nine concise chapters wherein the first two ones tackle the general concept of the variation method and its applications. Some chapters deal with other theorems such as the Generealized Brillouin and Hellmann-Feynman Theorems. Also covered in the discussion is the relation of the Perturbation Theory and the Variation Method. This book will be of great help to students and researchers studying quantum chemistry.
Author: Saul Epstein
Publisher: Elsevier
ISBN: 0323157475
Category : Science
Languages : en
Pages : 289
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Book Description
The Variation Method in Quantum Chemistry is generally a description of the basic theorems and points of view of the method. Applications of these theorems are also presented through several variational procedures and concrete examples. The book contains nine concise chapters wherein the first two ones tackle the general concept of the variation method and its applications. Some chapters deal with other theorems such as the Generealized Brillouin and Hellmann-Feynman Theorems. Also covered in the discussion is the relation of the Perturbation Theory and the Variation Method. This book will be of great help to students and researchers studying quantum chemistry.
Author: V.P. Gupta
Publisher: Academic Press
ISBN: 0128035013
Category : Science
Languages : en
Pages : 480
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Book Description
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: John P. Lowe
Publisher: Elsevier
ISBN: 0080515541
Category : Science
Languages : en
Pages : 732
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Book Description
Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom, many-electron atoms, and principles of quantum mechanics. It then provides thorough treatments of variation and perturbation methods, group theory, ab initio theory, Huckel and extended Huckel methods, qualitative MO theory, and MO theory of periodic systems. Chapters are completed with exercises to facilitate self-study. Solutions to selected exercises are included. - Assumes little mathematical or physical sophistication - Emphasizes understanding of the techniques and results of quantum chemistry - Includes improved coverage of time-dependent phenomena, term symbols, and molecular rotation and vibration - Provides a new chapter on molecular orbital theory of periodic systems - Features new exercise sets with solutions - Includes a helpful new appendix that compiles angular momentum rules from operator algebra
Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 484
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Book Description
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: Lucjan Piela
Publisher: Elsevier
ISBN: 0080466761
Category : Science
Languages : en
Pages : 1122
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Book Description
Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between 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 digestable 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. The book is supplemented by an appendix on the Internet.* 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
Author: Melvin W. Hanna
Publisher: Addison Wesley Longman
ISBN:
Category : Science
Languages : en
Pages : 292
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Book Description
Includes bibliographical references.
Author: Donald D. Fitts
Publisher: Cambridge University Press
ISBN: 0521651247
Category : Science
Languages : en
Pages : 366
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Book Description
This text presents a rigorous mathematical account of the principles of quantum mechanics, in particular as applied to chemistry and chemical physics. Applications are used as illustrations of the basic theory. The first two chapters serve as an introduction to quantum theory, although it is assumed that the reader has been exposed to elementary quantum mechanics as part of an undergraduate physical chemistry or atomic physics course. Following a discussion of wave motion leading to Schrödinger's wave mechanics, the postulates of quantum mechanics are presented along with essential mathematical concepts and techniques. The postulates are rigorously applied to the harmonic oscillator, angular momentum, the hydrogen atom, the variation method, perturbation theory, and nuclear motion. Modern theoretical concepts such as hermitian operators, Hilbert space, Dirac notation, and ladder operators are introduced and used throughout. This text is appropriate for beginning graduate students in chemistry, chemical physics, molecular physics and materials science.
Author: Valerio Magnasco
Publisher: John Wiley & Sons
ISBN: 0470684542
Category : Science
Languages : en
Pages : 299
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Book Description
Methods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.
Author: Istvan Mayer
Publisher: Springer Science & Business Media
ISBN: 1475765193
Category : Science
Languages : en
Pages : 341
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Book Description
Since 1983 I have been delivering lectures at Budapest University that are mainly attended by chemistry students who have already studied quantum chem istry in the amount required by the (undergraduate) chemistry curriculum of the University, and wish to acquire deeper insight in the field, possibly in prepara tion of a master's or Ph.D. thesis in theoretical chemistry. In such a situation, I have the freedom to discuss, in detail, a limited number of topics which I feel are important for one reason or another. The exact coverage may vary from year to year, but I usually concentrate on the general principles and theorems and other basic theoretical results which I foresee will retain their importance despite the rapid development of quantum chemistry. I commonly organize my lectures by treating the subject from the begin ning, without referring explicitly to any actual previous knowledge in quantum chemistry-only some familiarity with its goals, approaches and, to a lesser ex tent, techniques is supposed. I concentrate on the formulae and their derivation, assuming the audience essentially understands the reasons for deriving these results. This book is basically derived from the material of my lectures. The spe cial feature, distinguishing it from most other textbooks, is that all results are explicitly proved or derived, and the derivations are presented completely, step by step. True understanding of a theoretical result can be achieved only if one has gone through its derivation.
Author: Mandeep Dalal
Publisher: Dalal Institute
ISBN: 8193872010
Category : Science
Languages : en
Pages : 432
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Book Description
An advanced-level textbook of physical chemistry for the graduate (B.Sc) and postgraduate (M.Sc) students of Indian and foreign universities. This book is a part of four volume series, entitled "A Textbook of Physical Chemistry – Volume I, II, III, IV". CONTENTS: Chapter 1. Quantum Mechanics – I: Postulates of quantum mechanics; Derivation of Schrodinger wave equation; Max-Born interpretation of wave functions; The Heisenberg’s uncertainty principle; Quantum mechanical operators and their commutation relations; Hermitian operators (elementary ideas, quantum mechanical operator for linear momentum, angular momentum and energy as Hermition operator); The average value of the square of Hermitian operators; Commuting operators and uncertainty principle(x & p; E & t); Schrodinger wave equation for a particle in one dimensional box; Evaluation of average position, average momentum and determination of uncertainty in position and momentum and hence Heisenberg’s uncertainty principle; Pictorial representation of the wave equation of a particle in one dimensional box and its influence on the kinetic energy of the particle in each successive quantum level; Lowest energy of the particle. Chapter 2. Thermodynamics – I: Brief resume of first and second Law of thermodynamics; Entropy changes in reversible and irreversible processes; Variation of entropy with temperature, pressure and volume; Entropy concept as a measure of unavailable energy and criteria for the spontaneity of reaction; Free energy, enthalpy functions and their significance, criteria for spontaneity of a process; Partial molar quantities (free energy, volume, heat concept); Gibb’s-Duhem equation. Chapter 3. Chemical Dynamics – I: Effect of temperature on reaction rates; Rate law for opposing reactions of Ist order and IInd order; Rate law for consecutive & parallel reactions of Ist order reactions; Collision theory of reaction rates and its limitations; Steric factor; Activated complex theory; Ionic reactions: single and double sphere models; Influence of solvent and ionic strength; The comparison of collision and activated complex theory. Chapter 4. Electrochemistry – I: Ion-Ion Interactions: The Debye-Huckel theory of ion- ion interactions; Potential and excess charge density as a function of distance from the central ion; Debye Huckel reciprocal length; Ionic cloud and its contribution to the total potential; Debye - Huckel limiting law of activity coefficients and its limitations; Ion-size effect on potential; Ion-size parameter and the theoretical mean-activity coefficient in the case of ionic clouds with finite-sized ions; Debye - Huckel-Onsager treatment for aqueous solutions and its limitations; Debye-Huckel-Onsager theory for non-aqueous solutions; The solvent effect on the mobality at infinite dilution; Equivalent conductivity (Λ) vs. concentration c 1/2 as a function of the solvent; Effect of ion association upon conductivity (Debye- Huckel - Bjerrum equation). Chapter 5. Quantum Mechanics – II: Schrodinger wave equation for a particle in a three dimensional box; The concept of degeneracy among energy levels for a particle in three dimensional box; Schrodinger wave equation for a linear harmonic oscillator & its solution by polynomial method; Zero point energy of a particle possessing harmonic motion and its consequence; Schrodinger wave equation for three dimensional Rigid rotator; Energy of rigid rotator; Space quantization; Schrodinger wave equation for hydrogen atom, separation of variable in polar spherical coordinates and its solution; Principle, azimuthal and magnetic quantum numbers and the magnitude of their values; Probability distribution function; Radial distribution function; Shape of atomic orbitals (s,p & d). Chapter 6. Thermodynamics – II: Classius-Clayperon equation; Law of mass action and its thermodynamic derivation; Third law of thermodynamics (Nernest heat theorem, determination of absolute entropy, unattainability of absolute zero) and its limitation; Phase diagram for two completely miscible components systems; Eutectic systems, Calculation of eutectic point; Systems forming solid compounds Ax By with congruent and incongruent melting points; Phase diagram and thermodynamic treatment of solid solutions. Chapter 7. Chemical Dynamics – II: Chain reactions: hydrogen-bromine reaction, pyrolysis of acetaldehyde, decomposition of ethane; Photochemical reactions (hydrogen - bromine & hydrogen -chlorine reactions); General treatment of chain reactions (ortho-para hydrogen conversion and hydrogen - bromine reactions); Apparent activation energy of chain reactions, Chain length; Rice-Herzfeld mechanism of organic molecules decomposition(acetaldehyde); Branching chain reactions and explosions ( H2-O2 reaction); Kinetics of (one intermediate) enzymatic reaction : Michaelis-Menton treatment; Evaluation of Michaelis 's constant for enzyme-substrate binding by Lineweaver-Burk plot and Eadie-Hofstae methods; Competitive and non-competitive inhibition. Chapter 8. Electrochemistry – II: Ion Transport in Solutions: Ionic movement under the influence of an electric field; Mobility of ions; Ionic drift velocity and its relation with current density; Einstein relation between the absolute mobility and diffusion coefficient; The Stokes- Einstein relation; The Nernst -Einstein equation; Walden’s rule; The Rate-process approach to ionic migration; The Rate process equation for equivalent conductivity; Total driving force for ionic transport, Nernst - Planck Flux equation; Ionic drift and diffusion potential; the Onsager phenomenological equations; The basic equation for the diffusion; Planck-Henderson equation for the diffusion potential.
