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Author: R. Pauncz Publisher: CRC Press ISBN: 1351085670 Category : Science Languages : en Pages : 343
Book Description
This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.
Author: R. Pauncz Publisher: CRC Press ISBN: 1351085670 Category : Science Languages : en Pages : 343
Book Description
This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.
Author: Takashiro Akitsu Publisher: BoD – Books on Demand ISBN: 1789233143 Category : Science Languages : en Pages : 188
Book Description
The aim of this book Symmetry (Group Theory) and Mathematical Treatment in Chemistry is to be a graduate school-level text about introducing recent research examples associated with symmetry (group theory) and mathematical treatment in inorganic or organic chemistry, physical chemistry or chemical physics, and theoretical chemistry. Chapters contained can be classified into mini-review, tutorial review, or original research chapters of mathematical treatment in chemistry with brief explanation of related mathematical theories. Keywords are symmetry, group theory, crystallography, solid state, topology, molecular structure, electronic state, quantum chemistry, theoretical chemistry, and DFT calculations.
Author: Frederick Albert Matsen Publisher: Elsevier Publishing Company ISBN: Category : Science Languages : en Pages : 416
Book Description
A major concern of quantum chemistry is the prediction of properties of atoms and molecules. These predictions can be based on the solutions to certain theoretical equations. The solutions to equations for molecular systems are usually not exact. Approximate solutions therefore have to be obtained by the application of sophisticated mathematical techniques. The application of symmetry theory is essential in this process. Unitary groups arise from the application of this symmetry theory. This book concerns the use of the unitary group in such quantum chemistry calculations. The subject will be of interest to physicists and those chemists who have a strong mathematical leaning and who are developing methods for calculating molecular properties by quantum mechanical methods.
Author: Rakshit Ameta Publisher: CRC Press ISBN: 1315341948 Category : Science Languages : en Pages : 370
Book Description
As the structure and behavior of molecules and crystals depend on their different symmetries, group theory becomes an essential tool in many important areas of chemistry. It is a quite powerful theoretical tool to predict many basic as well as some characteristic properties of molecules. Whereas quantum mechanics provide solutions of some chemical problems on the basis of complicated mathematics, group theory puts forward these solutions in a very simplified and fascinating manner. Group theory has been successfully applied to many chemical problems. Students and teachers of chemical sciences have an invisible fear from this subject due to the difficulty with the mathematical jugglery. An active sixth dimension is required to understand the concept as well as to apply it to solve the problems of chemistry. This book avoids mathematical complications and presents group theory so that it is accessible to students as well as faculty and researchers. Chemical Applications of Symmetry and Group Theory discusses different applications to chemical problems with suitable examples. The book develops the concept of symmetry and group theory, representation of group, its applications to I.R. and Raman spectroscopy, U.V spectroscopy, bonding theories like molecular orbital theory, ligand field theory, hybridization, and more. Figures are included so that reader can visualize the symmetry, symmetry elements, and operations.
Author: R.S. Thakur Publisher: Atlantic Publishers & Dist ISBN: 9788126907809 Category : Chemistry Languages : en Pages : 508
Book Description
A New Area Is Emerging In Chemistry For Debate And Discussion On Molecular Structure And Bonding Of Molecules Of Different Types In Which The Role Of Symmetry Is Most Vital. The Two Elegant Parts Of Mathematics Group And Matrix Have Drawn Special Attention On The Key Subject Of Symmetry. Three Mathematical Branches Symmetry, Groups And Matrices Have Been Selected To Develop A New Text On Chemistry That Has Witnessed Growth Up To Buck Minister Fullerenes, Carbon-60 With Ih Point Group.The First Part Of Series On Chemical Mathematics Is Based On The Model Proposed By Prof. H.M. Chawla, An Iitian From Delhi. It Is A Well-Distinguished Approach To An Important Ingredient Of Physical Science Apart From Physics. Efforts Have Been Made To Formulate A Complete Course Structure On Group Theory And Chemistry.The Second Part Of The Series On Chemical Mathematics Has Laid The Foundation Of Quantum Chemistry (Quantum Mechanics In The Domain Of Molecular World). This Series Exhibits A Continuum On Bringing The Relevant Books For Honours And Postgraduate Level In The Universities Of The Indian Subcontinent As Well As Some Other Countries. A Fundamental Approach Supplying A Good Deal Of Vocabulary Prepared By The Mathematical Foundation Has Been Provided For The Benefit Of Students Of Molecular Chemistry.
Author: Ruben Pauncz Publisher: Springer Science & Business Media ISBN: 1468485261 Category : Science Languages : en Pages : 374
Book Description
The aim of this book is to give a comprehensive treatment of the different methods for the construction of spin eigenfunctions and to show their interrelations. The ultimate goal is the construction of an antisymmetric many-electron wave function that has both spatial and spin parts and the calculation of the matrix elements of the Hamiltonian over the total wave function. The representations of the symmetric group playa central role both in the construction of spin functions and in the calculation of the matrix elements of the Hamiltonian, so this subject will be treated in detail. We shall restrict the treatment to spin-independent Hamiltonians; in this case the spin does not have a direct role in the energy expression, but the choice of spin functions influences the form of spatial functions through the antisymmetry principle; the spatial functions determine the energy of the system. We shall also present the "spin-free quantum chemistry" approach of Matsen and co-workers, in which one starts immediately with the construction of spatial functions that have the correct permutational symmetries. By presenting both the conventional and the spin-free approach, one gains a better understanding of certain aspects of the elec tronic correlation problem. The latest advance in the calculation of the matrix elements of the Hamiltonian is the use of the representations of the unitary group, so this will be the last subject. It is a pleasant task to thank all those who helped in writing this book.
Author: Takashiro Akitsu Publisher: ISBN: 9781789233155 Category : Chemistry, Inorganic Languages : en Pages : 186
Book Description
The aim of this book Symmetry (Group Theory) and Mathematical Treatment in Chemistry is to be a graduate school-level text about introducing recent research examples associated with symmetry (group theory) and mathematical treatment in inorganic or organic chemistry, physical chemistry or chemical physics, and theoretical chemistry. Chapters contained can be classified into mini-review, tutorial review, or original research chapters of mathematical treatment in chemistry with brief explanation of related mathematical theories. Keywords are symmetry, group theory, crystallography, solid state, topology, molecular structure, electronic state, quantum chemistry, theoretical chemistry, and DFT calculations.
Author: Pieter Thyssen Publisher: Oxford University Press ISBN: 0190611405 Category : Science Languages : en Pages : 529
Book Description
The standard model of subatomic particles and the periodic table of the atoms have the common goal to bring order in the bewildering chaos of the constituents of matter. Their success relies on the presence of fundamental symmetries in their core. The purpose of the book is to share the admiration for the power and the beauty of these symmetries. The reader is taken on a journey from the basic geometric symmetry group of a circle to the sublime dynamic symmetries that govern the motions of the particles. The trail follows the lines of parentage linking groups upstream to the unitary symmetry of the eightfold way of quarks, and to the four-dimensional symmetry of the hydrogen atom. Along the way the theory of symmetry groups is gradually introduced with special emphasis on graphical representations. The final challenge is to open up the structure of Mendeleev's table which goes beyond the symmetry of the hydrogen atom. Breaking this symmetry to accommodate the multi-electron atoms requires to leave the common ground of linear algebras and explore the potential of non-linearity.
Author: Arthur M. Lesk Publisher: Springer Science & Business Media ISBN: 140202150X Category : Science Languages : en Pages : 127
Book Description
This book is based on a one-semester course for advanced undergraduates specializing in physical chemistry. I am aware that the mathematical training of most science majors is more heavily weighted towards analysis – typ- ally calculus and differential equations – than towards algebra. But it remains my conviction that the basic ideas and applications of group theory are not only vital, but not dif?cult to learn, even though a formal mathematical setting with emphasis on rigor and completeness is not the place where most chemists would feel most comfortable in learning them. The presentation here is short, and limited to those aspects of symmetry and group theory that are directly useful in interpreting molecular structure and spectroscopy. Nevertheless I hope that the reader will begin to sense some of the beauty of the subject. Symmetry is at the heart of our understanding of the physical laws of nature. If a reader is happy with what appears in this book, I must count this a success. But if the book motivates a reader to move deeper into the subject, I shall be grati?ed.
Author: R. Pauncz
Author: R. Pauncz
Author: Takashiro Akitsu
Author: Frederick Albert Matsen
Author: Rakshit Ameta
Author: R.S. Thakur
Author: Colin David Hunter Chisholm
Author: Ruben Pauncz
Author: Takashiro Akitsu
Author: Pieter Thyssen
Author: Arthur M. Lesk