Computational Quantum Chemistry II - The Group Theory Calculator
The Group Theory Calculator
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Product details:
- Publisher Elsevier Science
- Date of Publication 16 December 2005
- ISBN 9780123704566
- Binding Hardback
- No. of pages196 pages
- Size 276x216 mm
- Weight 550 g
- Language English 0
Categories
Long description:
Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows T application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science.The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication.
MoreTable of Contents:
1. Operating instructions for the Group Theory Calculator. 2. Geometry, orbits and decorations. 3. Decorations of orbits using local functions: reducible characters for s, p, d, ... local functions; central polynomial functions as basis sets for the irreducible representations of the point groups; the construction of group orbitals. 4. Symmetrized powers and their applications.
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