The Unitary Group in Quantum Chemistry PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download The Unitary Group in Quantum Chemistry PDF full book. Access full book title The Unitary Group in Quantum Chemistry by Frederick Albert Matsen. Download full books in PDF and EPUB format.
Author: Frederick Albert Matsen
Publisher: Elsevier Publishing Company
ISBN:
Category : Chemistry, Physical and theoretical
Languages : en
Pages : 416
Get Book Here
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: Frederick Albert Matsen
Publisher: Elsevier Publishing Company
ISBN:
Category : Chemistry, Physical and theoretical
Languages : en
Pages : 416
Get Book Here
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: Michael James Downward
Publisher:
ISBN:
Category : Quantum chemistry
Languages : en
Pages : 442
Get Book Here
Book Description
Author: F. A. Matsen
Publisher:
ISBN: 9780444416995
Category :
Languages : en
Pages : 391
Get Book Here
Book Description
Author: R. Pauncz
Publisher: CRC Press
ISBN: 1351094122
Category : Science
Languages : en
Pages : 260
Get Book Here
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
Get Book Here
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: James Stephen Battle
Publisher:
ISBN:
Category : Particles (Nuclear physics)
Languages : en
Pages : 336
Get Book Here
Book Description
Author: Henry F. Schaefer III
Publisher: Courier Corporation
ISBN: 0486151417
Category : Science
Languages : en
Pages : 180
Get Book Here
Book Description
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.
Author: Jürgen Hinze
Publisher: Springer Science & Business Media
ISBN: 3642931634
Category : Science
Languages : en
Pages : 381
Get Book Here
Book Description
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.
Author: Loudon Lee Campbell
Publisher:
ISBN:
Category : Unitary groups
Languages : en
Pages : 788
Get Book Here
Book Description
Author: Y. Ellinger
Publisher: Springer Science & Business Media
ISBN: 0306469308
Category : Science
Languages : en
Pages : 462
Get Book Here
Book Description
At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.
