HF molecule

The HF molecule: some results from an LCAO-MO calculation

Table of coefficients and of % of each AO used, for each MO

AO:	H_1s		F_2s		F_2p
MO	coeff	% used	coeff	% used	coeff	% used
σ _s	0.34	12	0.94	88	0.04	0.2
σ _z	-0.52	27	0.23	5	-0.83	68
σ ^*	0.78	62	-0.26	7	-0.56	31

Table of relative contributions of overlaps to bonding

MO	Overlapping AOs		Overlap integral S	Contribution c₁c₂S	Total for MO
σ _s	H_1s	F_2s	0.45	0.144
σ _s	H_1s	F_2p	0.33	0.005	0.149
σ _z	H_1s	F_2s	0.45	-0.052
σ _z	H_1s	F_2p	0.33	0.142	0.090