Applications of Group Theory to Physical Chemistry
- 99 Downloads
On the basis of studies of group theory, now in this last chapter we apply the knowledge to the molecular orbital (MO) calculations (or quantum chemical calculations). As tangible examples, we adopt aromatic hydrocarbons (ethylene, cyclopropenyl radical, benzene, and ally radical) and methane. The approach is based upon a method of linear combination of atomic orbitals (LCAO). To seek an appropriate LCAO MO, we make the most of a method based on a symmetry-adapted linear combination (SALC). To use projection operators is a powerful tool for this purpose. For the sake of correct understanding, it is desired to consider transformation of functions. To this end, we first show several examples.
- 1.Cotton FA (1990) Chemical applications of group theory. Wiley, New YorkGoogle Scholar
- 2.Hamermesh M (1989) Group theory and its application to physical problems. Dover, New YorkGoogle Scholar
- 3.Atkins P, Friedman R (2005) Molecular quantum mechanics, 4th edn. Oxford University Press, OxfordGoogle Scholar
- 4.Anslyn EV, Dougherty DA (2006) Modern physical organic chemistry. University Science Books, SausalitoGoogle Scholar
- 5.Gable KP (2014) Molecular orbitals: Methane, http://www.science.oregonstate.edu/~gablek/CH334/Chapter1/methane_MOs.htm