LCAO

Chemistry Level pending

The MO of the ground state of a heteronuclear diatomic molecule AB is ψ m o l = C A ϕ A + C B ϕ B . \psi_{mol} = C_{A} \phi^{A} + C_{B} \phi^{B}. If a bonding electron spends 75.0 75.0 % of its time in an orbital ϕ A \phi^{A} on atom A and 25.0 25.0 % of its time in ϕ B \phi^{B} on atom B, what are the values of C A C_{A} and C B C_{B} ?

Neglect the overlap of the two orbitals.

C A = 0.75 , C_{A}=0.75, C B = 0.25 C_{B}=0.25 C A = 0.75 , C_{A}=0.75, C B = 0.5 C_{B}=0.5 C A = 0.867 , C_{A}=0.867, C B = 0.5 C_{B}=0.5 C A = 0.867 , C_{A}=0.867, C B = 0.133 C_{B}=0.133

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