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| COMPUTATIONAL QUANTUM CHEMISTRY II - THE GROUP THEORY CALCULATOR
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To order this title, and for more information, click here
By
Charles M. Quinn, National University of Ireland, Maynooth, Co. Kildare, Ireland
Patrick Fowler, Department of Chemistry, Sheffield University, UK
David Redmond, National University of Ireland, Maynooth, Co. Kildare, Ireland
Description
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 ™ 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.
Audience
Undergraduate and graduate students, lecturers, and professionals in theoretical or physical chemistry, as well as those interested in computational chemistry and its applications with Excel.
Contents
1 Operating instructions for the Group Theory Calculator
1.1 Overview
1.2 Characters from orbits
1.3 Error
traps
1.4 Reduce a character
1.5 Direct sums
1.6 Direct products
1.7 Spherical harmonics
1.8 Isomers
1.9 Symmetric and antisymmetric powers
1.10 Basis functions
1.11 Operation of the GT_Calculator for cases involving complex
algebra
2 Geometry, orbits and decorations
2.1 Structure orbits
2.2 Orbits and geometry
2.3 The
platonic solids, the Archimedean polyhedra and general orbits
2.4 Polyhedral orbits in Oh point symmetry
2.5 Polyhedral
orbits of cubic symmetry lower than Oh
2.6 Orbits and polyhedra in Ih point symmetry
2.7 The orbits
of structures exhibiting I symmetry
2.8 Orbits in space group theory
2.9 Crystals as 'point' structures
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
3.1 σ Characters: Local σ, π and δ, ... harmonic functions
3.2 The characters of the representations generated by local functions
3.3 The general,
kubic and icosahedral harmonics
3.4 Examples
4 Symmetrized powers and their applications
4.1 Symmetrized
squares, electronic states and the Jahn-Teller effect
4.2 Electric and magnetic properties of molecules
4.3 Counting molecular
force constants
4.4 Symmetries of central functions with arbitrarily high angular momentum
4.5 Isomer counting using point
group symmetry
| Bibliographic details |
Hardbound, 196 pages, publication date: DEC-2005
ISBN-13: 978-0-12-370456-6
ISBN-10: 0-12-370456-1
Imprint: ACADEMIC PRESS
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| Price and Ordering |
Price:
EUR 88.90
GBP 80.50
USD 175
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Last update: 3 Oct 2009
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