Download or read book The Unitary Group in Quantum Chemistry written by Frederick Albert Matsen and published by Elsevier Publishing Company. This book was released on 1986 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book The Unitary Group in Quantum Chemistry written by F. A. Matsen and published by . This book was released on 1986 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Unitary group formulation of quantum chemistry written by Loudon Lee Campbell and published by . This book was released on 1990 with total page 788 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book The Unitary Group for the Evaluation of Electronic Energy Matrix Elements written by Jürgen Hinze and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the last thirty years, with the development of high speed electronic computers, methods have evolved, which permit an accurate and quantitative, ab initio determina tion of the electronic wavefunctions of atoms and molecules. Thus a detailed elucida tion of the electronic energy and structure of molecules has become possible using quantum mechanics directly. Ho\~ever, it is necessary, if such calculations are to yield accurate and reliable results, to include electron correlation explicitely, which requires in general . configuration mixing procedures with an extremely large 5 number of configurations, of the order of 10 configurations. With eigenvalue problems of this size, the limits of even the largest and fastest computers are reached rapidly, and their solution has become possible only, because direct methods have been deve~ loped which permit the determination of eigenvalues and eigenvectors for such large matrices iteratively without constructing the energy matrix explicitely. These direct methods had been limited to the description of closed shell systems, i. e. systems with a single dominant closed shell reference determinant. This limitation arose, because with an open shell reference or with several reference determinants, no procedures were known, which allowed a rapid calculation of the energy matrix elements between configurations with general and widely different spin couplings, which would be necessary. Recently such methods have been developed, based on early work of Gelfand, Biedenharn and Moshinski using a unitary group representation of different spin coupled states; Paldus achieved an extremely compact description.
Download or read book Applications of the Unitary Group in Molecular Quantum Chemistry written by James Stephen Battle and published by . This book was released on 1992 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantum Chemistry written by Henry F. Schaefer III and published by Courier Corporation. This book was released on 2012-11-14 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Application of Unitary Groups to Quantum Chemistry written by Michael James Downward and published by . This book was released on 1977 with total page 442 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Unitary Group for the Evaluation of Electronic Energy Matrix Elements written by Jurgen Hinze and published by . This book was released on 1981-02-01 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Unitary Group for the Evaluation of Electronic Energy Matrix Elements written by and published by . This book was released on 1981 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Spin Eigenfunctions written by Ruben Pauncz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Group Theory and Quantum Mechanics written by Michael Tinkham and published by Courier Corporation. This book was released on 2012-04-20 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text develops the aspects of group theory most relevant to physics and chemistry (such as the theory of representations) and illustrates their applications to quantum mechanics. The first five chapters focus chiefly on the introduction of methods, illustrated by physical examples, and the final three chapters offer a systematic treatment of the quantum theory of atoms, molecules, and solids. The formal theory of finite groups and their representation is developed in Chapters 1 through 4 and illustrated by examples from the crystallographic point groups basic to solid-state and molecular theory. Chapter 5 is devoted to the theory of systems with full rotational symmetry, Chapter 6 to the systematic presentation of atomic structure, and Chapter 7 to molecular quantum mechanics. Chapter 8, which deals with solid-state physics, treats electronic energy band theory and magnetic crystal symmetry. A compact and worthwhile compilation of the scattered material on standard methods, this volume presumes a basic understanding of quantum theory.
Download or read book The Graphical Method of Spin Algebras in the Spin Dependent Unitary Group Approach to Quantum Chemistry written by Michael Wolfgang Lucht and published by . This book was released on 1996 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1992-04-08 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry
Download or read book Group Representation Theory For Physicists 2nd Edition written by Jialun Ping and published by World Scientific Publishing Company. This book was released on 2002-08-15 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces systematically the eigenfunction method, a new approach to the group representation theory which was developed by the authors in the 1970's and 1980's in accordance with the concept and method used in quantum mechanics. It covers the applications of the group theory in various branches of physics and quantum chemistry, especially nuclear and molecular physics. Extensive tables and computational methods are presented.Group Representation Theory for Physicists may serve as a handbook for researchers doing group theory calculations. It is also a good reference book and textbook for undergraduate and graduate students who intend to use group theory in their future research careers.
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2020-11-10 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
