Bibliothèque de L'IMIST/CNRST

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 and 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.

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.

" ... 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"--Publisher's web pages.

Accompanying CD-ROM contains 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.

Includes bibliographical references (p. [185].

1. Operating instructions for the Group Theory Calculator -- 2. Geometry, orbits and decorations -- 3. Decorations of orbits using local functions ... -- 4. Symmetrical powers and their applications -- Appendix 1. The icosahedral harmonics -- Appendix 2. Quantum chemistry on an EXCEL spreadsheet -- Appendix 3. Sample input files for the ApianusII.exe and FunctionalPlot.exe programmes on the CDROM -- Bibliographys -- Index.

Description based on print version record.