Table 3.

The composition of selected orbitals.

Compound		Orbital	Symmetry	Energy, eV	% Ni	% S
1b	α	HOMO−1	B3	−2.796	49.6	15.1
		HOMO	B2	−1.951	13.4	49.2
		LUMO	B1	−0.754	16.6	33.1
		LUMO+1	A	−0.426	0.40	12.5
	β	HOMO−1	B1	−2.804	0.70	46.9
		HOMO	B3	−2.587	48.2	13.7
		LUMO	B2	−1.579	21.9	43.2
		LUMO+1	B1	−0.621	16.5	30.4
2b	α	HOMO−1	B3	−1.919	51.5	15.7
		HOMO	B2	−1.088	14.0	51.0
		LUMO	B1	0.130	17.7	36.3
		LUMO+1	A	0.583	0.5	13.3
	β	HOMO−1	B1	−1.921	0.7	45.9
		HOMO	B3	−1.712	50.2	14.3
		LUMO	B2	−0.719	23.0	45.2
		LUMO+1	B1	0.270	17.9	34.2
3b	α	HOMO−1	B1g	−3.426	64.9	17.3
		HOMO	B2g	−2.566	16.5	62.7
		LUMO	B3g	−1.371	18.6	35.9
		LUMO+1	B1g	−0.682	2.7	19.1
	β	HOMO−1	B3u	−3.435	0.7	55.9
		HOMO	B1g	−3.215	64.5	15.7
		LUMO	B2g	−2.178	27.6	56.6
		LUMO+1	B3g	−1.221	19.0	34.2
1a		HOMO−1	B3	−6.042	48.6	17.0
		HOMO	B1	−5.932	0.7	36.9
		LUMO	B2	−4.977	13.5	49.6
		LUMO+1	B1	−3.821	18.3	37.0
2a		HOMO−1	B3	−5.345	50.1	17.6
		HOMO	B1	−5.212	0.8	35.8
		LUMO	B2	−4.283	13.8	50.4
		LUMO+1	B1	−3.125	18.7	38.3
3c		HOMO−1	Ag	1.159	85.1	7.7
		HOMO	B2g	1.916	47.6	43.0
		LUMO	B3g	2.771	20.6	32.9
		LUMO+1	B1g	3.049	5.6	21.3