Pseudosecular equation

Occasionally, we shall need to solve the so called pseudosecular equation for the symmetric matrix A arising from the pseudoeigenvalue equation ... 

Optimization of the linear coefficients in this simple Hiickel scheme including overlap gives the 2x2 pseudosecular equation ... 

The roots j of the pseudosecular equation are called molecular orbital energies, while the differences A Si = c,—a, are assumed to give the contribution of the ith MO to the bond energy. The energy of the chemical bond will, in general, depend on /3, ai, a2, and S. The solutions become particularly simple in the two cases schematically shown in Figure 2.1. 

The pseudosecular equation for the corresponding bond orbital in a one-electron Hiickel-type approximation including overlap can then be written as ... 

Rather than from the homogeneous system corresponding to the pseudosecular equation (2.77), it is convenient to obtain X for the lowest eigenvalue e as the appropriate solution of the quadratic equation14 ... 

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See also in sourсe #XX -- [ , , ]

See also in sourсe #XX -- [ , , ]

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