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Simple Theorems Proofs And Derivations In Quantum Chemistry
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Book Synopsis Simple Theorems, Proofs, and Derivations in Quantum Chemistry by : Istvan Mayer
Download or read book Simple Theorems, Proofs, and Derivations in Quantum Chemistry written by Istvan Mayer and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Quantum Chemistry written by John Lowe and published by Elsevier. This book was released on 2012-12-02 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry covers the basic principles, methods, and results of quantum chemistry, providing insights on electron behavior. This book is organized into 14 chapters that focus on ground state molecular orbital theory. After briefly dealing with some of the concepts of classical physics, the book goes on describing some simple but important particle systems. It then examines several systems with discontinuous potential energies, such as the simple harmonic oscillator and the hydrogen-like ion system. A chapter presents a set of postulates and theorems that form the formal foundation of quantum mechanics. Considerable chapters are devoted to various quantum chemical methods, as well as their basic features and application to molecular orbital evaluation. These methods include Huckel molecular orbital, variation, linear variation, extended Huckel, and SCF-LCAO-MO. The concluding chapters deal with the development of theories for molecular orbital, including time-independent Rayleigh-Schrodinger perturbation, group, and qualitative molecular orbital theories. Supplemental texts of the more complicated derivations or proofs and problems encountered in quantum chemistry are also provided. This book is an introductory text intended for organic, inorganic, and physical chemists, as well as for graduate and undergraduate students.
Book Synopsis Quantum Chemistry by : AMITA. SINGH DUA (CHAYANNIKA.)
Download or read book Quantum Chemistry written by AMITA. SINGH DUA (CHAYANNIKA.) and published by CRC Press. This book was released on 2024-08-02 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses major developments of quantum mechanics from classical to computational chemistry. The book is student and user friendly and includes exhaustive derivations, mathematical proofs, and theorems. A series of solved numerical have been added after each topic to have a better understanding of the subject. It will be helpful to Chemistry students at undergraduate and postgraduate level, as well for those appearing in various competitive examinations. Print edition not for sale in South Asia (India, Sri Lanka, Nepal, Bangladesh, Pakistan or Bhutan)
Download or read book Quantum Chemistry written by Amita Dua and published by Taylor & Francis. This book was released on 2024-08-02 with total page 633 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses major developments of quantum mechanics from classical to computational chemistry. The book is student and user friendly and includes exhaustive derivations, mathematical proofs, and theorems. A series of solved numerical have been added after each topic to have a better understanding of the subject. It will be helpful to Chemistry students at undergraduate and postgraduate level, as well for those appearing in various competitive examinations. Print edition not for sale in South Asia (India, Sri Lanka, Nepal, Bangladesh, Pakistan or Bhutan)
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2020-01-11 with total page 798 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schrödinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field. Provides fully updated coverage on an extensive range of both foundational and complex topics Uses an innovative structure to emphasize relationships between topics and help readers tailor their own path through the book Includes new sections on Time-Energy Uncertainty and Virial Theorem
Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2023-09-28 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D-Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more. Includes new theoretical methods Provides state-of-the art electron correlation, methods and effects Covers the challenge of excited electronic states
Book Synopsis Elementary Quantum Chemistry, Second Edition by : Frank L. Pilar
Download or read book Elementary Quantum Chemistry, Second Edition written by Frank L. Pilar and published by Courier Corporation. This book was released on 2013-08-22 with total page 646 pages. Available in PDF, EPUB and Kindle. Book excerpt: As the author notes in the Preface to this valuable text, experimental chemists have moved past studying the average behavior of atoms or molecules "to probe the step-by-step behavior of individual atoms and molecules as they collide, form 'transition states,' and ultimately form products." In such experiments, quantum mechanical computations do two useful tasks: They fill in the observational gaps and help to interpret what has been observed. This introductory course — developed by the former chairman of the chemistry department at the University of New Hampshire — covers, among other topics, the origins of the quantum theory, the Schrödinger wave equation, the quantum mechanics of simple systems, the rigid rotator, the hydrogen atom, electron spin and many-electron systems, the quantum states of atoms, the Hartree-Fock self-consistent field method, the electronic structure of molecules, and semi-empirical molecular orbital methods. One of the great values of the course is its calculations and diagrams, which were created specifically for this text and which students will be able to replicate on their home computers. The text will be most useful for advanced undergraduate or beginning graduate students who have had calculus and at least a year of undergraduate physics. A knowledge of differential equations, linear algebra, and atomic physics is helpful but not essential. Seven appendices give a concise exposition of mathematical and physical material that may not be part of the students' background.
Book Synopsis Advanced Structural Inorganic Chemistry by : Wai-Kee Li
Download or read book Advanced Structural Inorganic Chemistry written by Wai-Kee Li and published by OUP Oxford. This book was released on 2008-03-27 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a revised and updated English edition of a textbook that has grown out of several years of teaching. The term "inorganic" is used in a broad sense as the book covers the structural chemistry of representative elements (including carbon) in the periodic table, organometallics, coordination polymers, host-guest systems and supramolecular assemblies. Part I of the book reviews the basic bonding theories, including a chapter on computational chemistry. Part II introduces point groups and space groups and their chemical applications. Part III comprises a succinct account of the structural chemistry of the elements in the periodic table. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.
Book Synopsis Problems in Structural Inorganic Chemistry by : Wai-Kee Li
Download or read book Problems in Structural Inorganic Chemistry written by Wai-Kee Li and published by Oxford University Press. This book was released on 2018-11-30 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book consists of over 422 problems and their acceptable answers on structural inorganic chemistry at the senior undergraduate and beginning graduate level. The central theme running through these questions is symmetry, bonding and structure: molecular or crystalline. A wide variety of topics are covered, including Electronic States and Configurations of Atoms and Molecules, Introductory Quantum Chemistry, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, Crystal Structure, Transition Metal Chemistry, Metal Clusters: Bonding and Reactivity, and Bioinorganic Chemistry. The questions collected here originate from the examination papers and take-home assignments arising from the teaching of courses in Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, and X-Ray Crystallography by the book's two senior authors over the past five decades. The questions have been tested by generations of students taking these courses. The questions in this volume cover essentially all the topics in a typical course in structural inorganic chemistry. The text may be used as a supplement for a variety of inorganic chemistry courses at the senior undergraduate level. It also serves as a problem text to accompany the book Advanced Structural Inorganic Chemistry, co-authored by W.-K. Li, G.-D. Zhou, and T. C. W. Mak (Oxford University Press, 2008).
Book Synopsis Theoretical and Computational Chemistry by : Juan Andrés Bort
Download or read book Theoretical and Computational Chemistry written by Juan Andrés Bort and published by Publicacions de la Universitat Jaume I. This book was released on 2007-07 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Con esta obra se pretenden unificar los fundamentos, métodos y técnicas de la química teórica y computacional. Además, cabe comentar que la presente edición no sólo va dirigida a estudiantes de doctorado (a fin de proporcionarles un nivel adecuado para sus estudios), sino que la materia se trata de manera suficientemente detallada para que lectores no tan expertos puedan acceder a ella sin ninguna dificultad
Book Synopsis Annual Reports in Computational Chemistry by :
Download or read book Annual Reports in Computational Chemistry written by and published by Elsevier. This book was released on 2015-11-29 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Quantum chemistry Molecular mechanics Force fields Chemical education and applications in academic and industrial settings
Book Synopsis Equilibrium Molecular Structures by : Jean Demaison
Download or read book Equilibrium Molecular Structures written by Jean Demaison and published by CRC Press. This book was released on 2016-04-19 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Quantum Crystallography by : Chérif Matta
Download or read book Quantum Crystallography written by Chérif Matta and published by Walter de Gruyter GmbH & Co KG. This book was released on 2023-09-05 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.
Book Synopsis Mathematics for Quantum Chemistry by : Jay Martin Anderson
Download or read book Mathematics for Quantum Chemistry written by Jay Martin Anderson and published by Courier Corporation. This book was released on 2012-12-13 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Multiconfigurational Quantum Chemistry by : Björn O. Roos
Download or read book Multiconfigurational Quantum Chemistry written by Björn O. Roos and published by John Wiley & Sons. This book was released on 2016-08-03 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Book Synopsis Applied Biopolymer Technology and Bioplastics by : Neha Kanwar Rawat
Download or read book Applied Biopolymer Technology and Bioplastics written by Neha Kanwar Rawat and published by CRC Press. This book was released on 2021-03-29 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: With growing concern for the environment and the rising price of crude oil, there is increasing demand for non-petroleum-based polymers from renewable resources. Recognizing emerging developments in biopolymer systems research, this book brings together a number of key biopolymer and bioplastic topics in one place. The book highlights the importance and impact of eco-friendly green biopolymers and bioplastics, both environmentally and economically. It provides important insight into the diversity of polymers obtained directly from, or derived from, renewable resources. This volume, Applied Biopolymer Technology and Bioplastics: Sustainable Development by Green Engineering Materials, will be valuable for a broad audience of engineers and scientists, especially those designing with biopolymers and biodegradable plastics, or evaluating the options for switching from traditional plastics to biopolymers. The content of this book will prove useful for students, researchers, and professionals working in the field of green technology.
