Schematic representation of the block-localization of molecular orbitals
within individual molecular fragments for the reactant diabatic state (left)
and the product diabatic state (right) for the hydride transfer reaction
between trimethylamine (TMA-H) and a model for the flavin
cofactor (Nf+). Atoms and charges in each
rectangular specify the molecular block defined by the corresponding Lewis
structure within which molecular molecular orbitals are localized. The
antisymetric wave function constructed from the two blocks on the left-hand
side of the arrow, TMA-H and
Nf+, defines the reactant diabatic
state, whereas that for the right-hand side blocks,
TMA+ and H-Nf, define
the product diabatic state.