Big Chemical Encyclopedia

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

The cage system is treated quantum mechanically. In the original version of the model all valence electrons were included and to allow a natural definition of the cage, orthogonalized atomic hybrid orbitals were used as a basis set [215]. This allows to avoid problems with the saturation of dangling bonds since all hybrids on the same atom may belong to the cage with a wave function obtained by solution of a closed-shell secular equation. [Pg.37]

See other pages where Natural hybrid orbital definition is mentioned: [Pg.7] [Pg.2] [Pg.90] [Pg.466] [Pg.367] [Pg.492]