SCH330 - 9. This experiment uses a Turbo Pascal program to calculate molecular orbitals for planar pi-electron systems using the simple Huckel method. The program gives molecular orbital energies and coefficients, bond orders and charge densities. Bond orders in Huckel theory are the off-diagonal elements of the density matrix.
Charge densities are the diagonal elements of the density matrix.
The program is fully interactive. You will have to note down results from the screen. As an alternative to this PC program you can use programs on the VAX to run Huckel calculations either interactively or in batch mode. Count the number of atoms in the -electron system. Number the atoms in sequence.