The group theory calculator
著者
書誌事項
The group theory calculator
（Computational quantum chemistry, 2）
Academic Press, c2005
- CD-ROM
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注記
Includes bibliographical references (p. [185]) and index
内容説明・目次
内容説明
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 (TM) 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.
目次
- 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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