Supplementary material for González-Luque (2000) Proc. Natl. Acad. Sci. USA 97 (17), 9379-9384.
Table 1.
Distribution of the CASSCF (see Computational Methods for the computational details) Mulliken charges along the molecular backbone of the ground state equilibrium structure (planar FC) of models 1 and 2Model 1 | C9 | C8 | C7 | C6 | C5 | C4 | C3 | C2 | C1 | N |
S0 | .15 | .04 | .03 | -.07 | .10 | -.03 | .06 | -.04 | .27 | .50 |
S1 | .27 | .09 | .11 | .08 | .04 | .10 | -.13 | -.01 | .08 | .37 |
S2 | .18 | .07 | .01 | .01 | .06 | .08 | -.09 | .09 | .12 | .46 |
Model 2 |
|
| C7 | C6 | C5 | C4 | C3 | C2 | C1 | N |
S0 |
|
| .06 | .05 | .10 | .00 | .16 | -.06 | .50 | .17 |
S1 |
|
| .21 | .16 | .10 | .16 | -.01 | .04 | .31 | .05 |
S2 |
|
| .07 | .12 | .04 | .11 | .02 | .16 | .33 | .16 |
The basis set used are the ANO-S for the Mulliken charges of 1 and the 6-31G* for the Mulliken charges of 2.