Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

A Worked Example Naphthalene

there are two Au MOs, two B2g MOs, three Blu MOs, and three B2g MOs. By constructing SALCs corresponding to these representations, the well-nigh hopeless problem of solving a 10 x 10 determinantal equation is reduced to the tractable task of solving two quadratic and two cubic equations. This has already been illustrated in Section 7.2. [Pg.172]

Projection operators may be used to obtain the SALCs. The procedure is straightforward, since only one-dimensional representations are involved. For example, [Pg.172]

The complete set of SALCs (which constitute the solution to Exercise 6.1) is as follows  [Pg.173]

These determinants can be expanded into polynomial equations (with ener- [Pg.173]

The SALCs y/x through, 0 may then be combined into MOs. For the Au MOs, the simultaneous equations from which the secular equation originates are as follows  [Pg.175]


See other pages where A Worked Example Naphthalene is mentioned: [Pg.172]    [Pg.172]   


SEARCH



Examples working

Worked examples

© 2024 chempedia.info