Execute QMOBAS and determine the energy levels (eigenvalues) for the ethylene, allyl. butadieiiyl. and penladienyl models. [Pg.195]

For pyrrole, using QMOBAS with 1.5 in the lead position of the HMO matrix, 31 iterations (system specific) yield a lowest eigenvalue of —2.55p E = [Pg.194]

The tipper triangular part of the Huckel matrix for ethylene, Fq, (6-48), exclusive of the diagonal elements consists of only one element. It can be entered into Program QMOBAS by making the dimension of the matrix 2 and changing the data statement to enter 1 in the 1.2 position [Pg.195]

Polynomial root finding, as in the previous section, has some technical pitfalls that one would like to avoid. It is easier to write reliable software for matrix diagonalization (QMOBAS, TMOBAS) than it is for polynomial root finding hence, diagonalization is the method of choice for Huckel calculations. [Pg.188]

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