Molecular orbital diagram of water
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The two hydrogen 1s orbitals are premixed to form a1 (σ) and b2 (σ*) MO. Mixing takes place between same-symmetry orbitals of comparable energy resulting a new set of MO's for water: 2a1 MO from mixing of the oxygen 2s AO and the hydrogen σ MO. 1b2 MO from mixing of the oxygen 2py AO and the hydrogen σ* MO.
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