and eigenvectors of a matrix
Check that is works for the matrix, H =
0 1 0
1 0 1
0 1 0
By showing that
H v(k) = e(k) v(k)
for the e(k) eigenvalue and the v(k) eigenvector
2) Take alpha=0, and beta = -1,
Use Huckel MO theory to calculate eigenvalues
and eigenvectors for the following organic molecules:
butadiene
hexatriene
dodecene i.e. C_{12}H_{14}
benzene
naphthalene : a tricky one!!! just do it!
Do an MO calculation for the cyclic compound C_{4N+2}H_{H4N+2}
for several values of N.
BUT assume that alternating bonds have two
different beta values:
beta_1 = 1.2 and beta_2 = 0.8
Calculate the HOMO LUMO gap, and plot the gap
vs chain length N
Compare this to the results when there is only one
beta value of beta=1.