The Variation Method In Quantum Chemistry

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The Variation Method In Quantum Chemistry

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Author : Saul Epstein
language : en
Publisher: Elsevier
Release Date : 2012-12-02

The Variation Method In Quantum Chemistry written by Saul Epstein and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.

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.

Variational Principles And Methods In Theoretical Physics And Chemistry

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Author : Robert K. Nesbet
language : en
Publisher: Cambridge University Press
Release Date : 2002-11-14

Variational Principles And Methods In Theoretical Physics And Chemistry written by Robert K. Nesbet and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-11-14 with Science categories.

This book brings together the essential ideas and methods behind applications of variational theory in theoretical physics and chemistry. The emphasis is on understanding physical and computational applications of variational methodology rather than on rigorous mathematical formalism. The text begins with an historical survey of familiar variational principles in classical mechanics and optimization theory, then proceeds to develop the variational principles and formalism behind current computational methodology for bound and continuum quantum states of interacting electrons in atoms, molecules, and condensed matter. It covers multiple-scattering theory, including a detailed presentation of contemporary methodology for electron-impact rotational and vibrational excitation of molecules. The book ends with an introduction to the variational theory of relativistic fields. Ideal for graduate students and researchers in any field that uses variational methodology, this book is particularly suitable as a backup reference for lecture courses in mathematical methods in physics and theoretical chemistry.

Quantum Chemistry

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Author : John P. Lowe
language : en
Publisher: Elsevier
Release Date : 2012-12-02

Quantum Chemistry written by John P. Lowe and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.

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

Quantum Chemistry

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Author : Mr. Rohit Manglik
language : en
Publisher: EduGorilla Publication
Release Date : 2024-05-24

Quantum Chemistry written by Mr. Rohit Manglik and has been published by EduGorilla Publication this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-05-24 with Science categories.

Quantum chemical principles are covered. Guides students to analyze molecular systems, fostering expertise in quantum chemistry through theoretical calculations and computational simulations.

Principles Of Quantum Chemistry

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Author : David V. George
language : en
Publisher: Elsevier
Release Date : 2013-10-22

Principles Of Quantum Chemistry written by David V. George and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Science categories.

Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.

Quantum Chemistry

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Author : Donald A. McQuarrie
language : en
Publisher: University Science Books
Release Date : 2008

Quantum Chemistry written by Donald A. McQuarrie and has been published by University Science Books this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.

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.

Monte Carlo Methods In Ab Initio Quantum Chemistry

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Author : B. L. Hammond
language : en
Publisher: World Scientific
Release Date : 1994

Monte Carlo Methods In Ab Initio Quantum Chemistry written by B. L. Hammond and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Science categories.

This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential.Some distinguishing features of this book are:

Quantum Chemistry

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Author : C CHITRA THOMAS
language : en
Publisher: C Chitra Thomas
Release Date : 2018-04-18

Quantum Chemistry written by C CHITRA THOMAS and has been published by C Chitra Thomas this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-04-18 with Science categories.

This book is a compilation of the pdf files of all the 61 videos on Quantum Chemistry published in the YouTube channel 'Chemistry Learning Simplified' Link to the Channel: https://www.youtube.com/c/ChitraThomas About the YouTube channel: CHEMISTRY LEARNING SIMPLIFIED is a Channel which helps science students of the world to learn abstract and difficult concepts in chemistry with ease. There are three series of videos in this channel 1. GROUP THEORY AND CHEMISTRY (Completed series with 73 videos) 2. QUANTUM CHEMISTRY (Almost completed series with 61 videos ) 3. MOLECULAR SPECTROSCOPY ( Ongoing series with 20 videos) In addition to these three series, there are several videos dealing with some of the very important and fundamental concepts in chemistry. “From the very basics to the most advanced” is the guiding principle in the creation of all these videos. The videos have been created in such a way that the contents can be used as a direct learning material by students and direct teaching material by teachers.

Methods In Computational Chemistry

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Author : Stephen Wilson
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11

Methods In Computational Chemistry written by Stephen Wilson and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.

When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry.

Computational Methods In Quantum Chemistry

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Author : Ahmed A. Hasanein
language : en
Publisher: World Scientific
Release Date : 1996

Computational Methods In Quantum Chemistry written by Ahmed A. Hasanein and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.

An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation