Table 2.

NOONs of the ¹A₁ state of HeNO obtained from MRCI, MP2 with true density (|Ψ|²), and MP2 with effective density. Calculations were performed with the 6-31G^** basis set at the geometry of structure 2

Orbital sym.	Orbital type (c.f. lin. NO2)	Occupation number
		MP2 (eff. density)	MP2 (|Ψ|2)	MRCI
b1	πu	2.34188	1.94267	1.94032
a1	σ	2.23610	1.95859	1.95554
b2	σ	2.00099	1.93335	1.94313
a2	πg	1.65996	1.87207	1.61548
b2	πg	1.20377	0.24098	0.74020
a1	πu	0.89307	1.73636	1.36244
b1	π*u	−0.07418	0.16349	0.29461
b2	σ*	−0.43958	0.03782	0.00530