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Interpretation of the LCAO-MO-SCF Eigenvalues

Kj leads ultimately to the production of exchange integrals, and so it is called an exchange operator. It is written exphcitly in conjunction with a function on which it is operating, viz. [Pg.351]

Notice that an index exchange has been performed. It is not difficult to see that the expression (see Appendix 9 for hra-ket notation) [Pg.351]

It would appear from Eq. (11-6) that the MOs are eigenfunctions of the Eock operator and that the Fock operator is, in effect, the hamiltonian operator. There is an [Pg.351]

The physical meaning of an eigenvalue Ci is best understood by expanding the integral [Pg.351]

It is common practice to combine the first two terms of Eq. (11-14), which depend only on the nature of (j)i, into a single expectation value of the one-electron part of the hamiltonian, symbolized Hu. Thus, [Pg.352]


See other pages where Interpretation of the LCAO-MO-SCF Eigenvalues is mentioned: [Pg.351]    [Pg.351]   


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Eigenvalue

LCAO

LCAO MO SCF

LCAO MOs

LCAOs

SCF

SCF LCAO

SCFs

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