Table 5.

Charge transfer (CT, e) and second-order perturbation energy (E², kcal/mol) in the complexes.

Complexes	CT	Orbital type	E2
As-NCF	0.008	LpN → BD*O−As	4.07
Sb-NCF	0.017	LpN → Lp*Sb	6.81
Se-NCF	0.003	LpN → BD*O−Se	1.40
Te-NCF	0.003	LpN → Lp*Te	1.86
Br-NCF	0.009	LpN → BD*O−Br	4.24
I-NCF	0.012	LpN → BD*O−I	4.95
As-NCH	0.008	LpN → BD*O−As	4.56
Sb-NCH	0.017	LpN → Lp*Sb	13.99
Se-NCH	0.003	LpN → BD*O−Se	1.37
Te-NCH	0.005	LpN → Lp*Te	1.73
Br-NCH	0.011	LpN → BD*O−Br	4.95
I-NCH	0.014	LpN → BD*O−I	7.22
As-NH3	0.061	LpN → BD*O−As	18.17
Sb-NH3	0.079	LpN → Lp*Sb	45.86
Se-NH3	0.021	LpN → BD*O−Se	6.02
Te-NH3	0.021	LpN → Lp*Te	6.31
Br-NH3	0.142	LpN → BD*O−Br	54.58
I-NH3	0.133	LpN → BD*O−I	53.60