| Description |
1 online resource (viii, 188 pages) : illustrations |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Summary |
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. |
| 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. |
| Summary |
" ... 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 page |
| Note |
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. |
| Bibliography |
Includes bibliographical references (page 185. |
| Contents |
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. |
| Note |
Print version record. |
| Subject |
Quantum chemistry -- Data processing.
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Combinatorial group theory.
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Chimie quantique -- Informatique.
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Théorie combinatoire des groupes.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Combinatorial group theory
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Quantum chemistry -- Data processing
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| Added Author |
Fowler, P. W.
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Redmond, David B.
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| Added Title |
Group theory calculator |
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Computational quantum chemistry 2 : The group theory calculator |
| Other Form: |
Print version: Quinn, Charles M. Computational quantum chemistry II. San Diego, Calif. : Academic Press, ©2005 0123704561 9780123704566 (OCoLC)64771867 |
| ISBN |
9780123704566 |
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0123704561 |
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0080455204 |
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9780080455204 |
| Standard No. |
CHBIS 005681535 |
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CHBIS 009857339 |
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CHVBK 167334409 |
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CHVBK 198971974 |
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DEBBG BV042313900 |
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DEBSZ 367769131 |
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NZ1 12433369 |
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NZ1 12434940 |
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