Calculation of complexes with charge transfer and their spectra by the pariser-parr-pople method considering configurational interaction

Electron donor acceptor orbital correlations

“…This scheme leads to net stabilization of the orbitals ~kt) and ~k A and of the unexcited configuration 1 ,2 ,2 2 2 I DA)(~bA~kD~kA~bD). Of the 16 singly Table 2 lists the symmetry species of donor and acceptor zr-orbitals, appropriate to 4 + 4 orbital correlation schemes in CEv and in C=, obtained from published SCF MO [10][11][12][13]; these are identical for BQ, Chl and TCNQ. It is assumed that non-bonding orbitals are either orthogonal or too spatially remote for significant interaction with donor rr-orbitals.…”