A Toy Model of Chemical Reaction Networks - TBI - Universität Wien

60 APPENDIX A. PARAMETERS
matrix obviously correspond to the type of the AO. The position in the list
corresponds to the type of the overlap, where S[0] is a σ-overlap, S[1] is a
π-, a hyperconjugation-, or an indirect overlap, and S[2] is a semi-direct or
a fictitious overlap (see sect. 3.2).
Table A.2: Parameters for the graph orbital model. The top line gives the
Coulomb integrals I for the atom orbitals that are currently implemented.
Overlap integrals are listed separately for σ and π bonds. Semi-direct and
indirect overlaps and banana-bonds in constrained rings are parametrized as
the product of the bonding interaction with a scaling factor (see tab. 3.2).
σ H C N O
s sp 3 sp 2 sp sp 3 sp 2 sp sp 3 sp 2
I -13.6 -13.9 -14.5 -15.4 -16.6 -17.6 -19.7 -19.2 -20.6
H s 0.75 0.69 0.65 0.66 0.62 0.63 0.63 0.55 0.57
C sp 3 0.69 0.65 0.67 0.71 0.60 0.63 0.65 0.54 0.57
C sp 2 0.65 0.67 0.77 0.80 0.70 0.73 0.77 0.64 0.68
C sp 0.66 0.71 0.80 0.87 0.77 0.80 0.84 − −
N sp 3 0.62 0.60 0.70 0.77 0.58 0.61 0.65 0.63 0.67
N sp 2 0.63 0.63 0.73 0.80 0.61 0.70 0.73 0.63 0.67
N sp 0.63 0.65 0.77 0.84 0.65 0.73 0.82 − −
O sp 3 0.55 0.54 0.64 − 0.63 0.63 − − −
O sp 2 0.57 0.57 0.68 − 0.67 0.67 − − −
π C N O
p p p
I -11.4 -13.4 -14.8
C 0.38 0.31 0.26
N 0.31 0.31 0.26
O 0.26 0.26 0.26