量子化学与群论咯基础8.pptVIP

* * 6 Group theory 6.1 Introduction Group Theory is one of the most powerful mathematical tools used in Quantum Chemistry and Spectroscopy. It allows the user to predict, interpret, rationalize, and often simplify complex theory and data. Group theory can be considered the study of symmetry. Group theory is a basic structure of modern algebra, consisting of a set of elements and an operation. Group theory is the subject of intense study within mathematics, and is used in many scientific fields. e.g., groups are used in chemistry to describe the symmetries of molecules, and the Lorentz group is a central part of special relativity. Also, the theory of groups plays a central role in particle physics, where it has led to the discovery of new elementary particles. Curl Kroto Smalley 1985 Fullerenes 1990, Kratcshmer The involvement of symmetry in chemistry has a long history; in 540 BC the society of Pythagoras held that the earth had been produced from the cube, fire from the tetrahedron, air from the octahedron, water from the icosahedron, and the heavenly sphere from the regular dodecahedron. Symmetry exists all around us and many people see it as being a thing of beauty. Symmetry, is related to equivalence, mutually corresponding arrangement of various parts of a body, producing a proportionate, balanced form. At its heart is the fact that the Set of Operations associated with the Symmetry Elements of a molecule constitute a mathematical set called a Group. This allows the application of the mathematical theorems associated with such groups to the Symmetry Operations. 6.2 Symmetry elements and operations Symmetry operations A symmetry operation is defined as: movement of a molecule to a new orientation in which every point in the molecule is coincident with an equivalent point (or the same point) of the molecule in its original orientation. Symmetry Elements A symmetry element is a geometrical entity (a line, plane or point) with respect to