. Author manuscript; available in PMC: 2012 Nov 7.

Published in final edited form as: Inorg Chem. 2011 Oct 5;50(21):10919–10928. doi: 10.1021/ic201477n

Table IV.

Fock Matrix Elements (F_ij) and Energy Gaps (ΔE) for Points IM to 3

Point	C-H σ → Mo-S π*		Mo-S π → C-H σ*		O_eq lp → C-H σ*		S lp → C-H σ*
	F_ij (eV)	ΔE(eV)	F_ij (eV)	ΔE(eV)	F_ij (eV)	ΔE(eV)	F_ij (eV)	ΔE(eV)
IM	0.14	10.07	0.49	15.78	1.31	15.51	-	-
1	1.50	8.16	2.12	11.97	1.36	15.51	2.37	24.22
2	1.91	7.35	2.37	10.07	1.55	12.79	2.67	22.04
3	2.40	6.53	2.56	8.44	1.71	10.61	2.88	19.86