Assignment 2

1. Discuss the theoretical basis (or the lack of it) for the following: (a) geometry optimization using ab initio MO calculations, (b) Walsh diagrams, (c) Mulliken population analysis, (d) Koopman’s theorem. (Not more than 4 pages!)

2. Discuss the MO model of bonding in methane molecule using delocalised as well as localised orbitals. Interpret its photoelectron spectrum.

3. Set up solve the Huckel matrix for fulvene

Calculate the pi-electron charge on each atom and the dipole moment.