Computational Quantum Chemistry II - The Group Theory Calculator

Content: Preface , Pages vii-viii 1 - Operating instructions for the Group Theory Calculator , Pages 1-28 2 - Geometry, orbits and decorations , Pages 29-66 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 , Pages 67-131 4 - Symmetrized powers and their applications , Pages 133-149 Appendix 1 - The icosahedral harmonics , Pages 151-162 Appendix 2 - Quantum Chemistry on an EXCEL® spreadsheet , Pages 163-175 Appendix 3 - Sample input files for the ApianusII.exe and FunctionPlot.exe programmes on the CDROM , Pages 177-183 Bibliography , Page 185 Index , Pages 187-188 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 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 & trade; 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 Content: Preface, __Pages vii-viii__1 - Operating instructions for the Group Theory Calculator, __Pages 1-28__2 - Geometry, orbits and decorations, __Pages 29-66__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, __Pages 67-131__4 - Symmetrized powers and their applications, __Pages 133-149__Appendix 1 - The icosahedral harmonics, __Pages 151-162__Appendix 2 - Quantum Chemistry on an EXCEL® spreadsheet, __Pages 163-175__Appendix 3 - Sample input files for the ApianusII.exe and FunctionPlot.exe programmes on the CDROM, __Pages 177-183__Bibliography, __Page 185__Index, __Pages 187-188__ " ... summarizes the applied 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"--Page 4 of cover