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.
* A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology
* A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems
* Valuable companion for instructors, designers and students
* Contains powerful calculators that are simple to use and do not require detailed knowledge for their application
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Verlagsort
Produkt-Hinweis
ISBN-13
978-0-08-045520-4 (9780080455204)
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Schweitzer Klassifikation
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.
