The following plots schematically show the variation of two molecular orbitals ψ1 and ψ2 along the internuclear axis of a linear triatomic molecule A2B.
If the atomic orbitals corresponding to atoms A and B are, respectively, ϕA and ϕB, the molecular orbitals ψ1 and ψ2 have the form (all the coefficients are positive)
1
ψ1 = a1ϕA + b1ϕB + c1ϕA
ψ2 = a2ϕA − b2ϕB − c2ϕA
ψ2 = a2ϕA − b2ϕB − c2ϕA
2
ψ1 = a1ϕA + b1ϕB + a1ϕA
ψ2 = a2ϕA − b2ϕB + a2ϕA
ψ2 = a2ϕA − b2ϕB + a2ϕA
3
ψ1 = a1ϕA + b1ϕB + c1ϕA
ψ2 = a2ϕA − b2ϕB + c2ϕA
ψ2 = a2ϕA − b2ϕB + c2ϕA
4
ψ1 = a1ϕA + b1ϕB + a1ϕA
ψ2 = a2ϕA − b2ϕB − a2ϕA
ψ2 = a2ϕA − b2ϕB − a2ϕA