MO diagram obtained by Gaussian calculations based on HF wave function with 6-31G** basis set indicate only one pair of non bonding electrons. However based on VB theory Oxygen atom of water should have two pairs of non bonding electrons. Can someone kindly clarify me what’s going on in here.
Thank you
Mr. Fernando,
As Mr. Maldonado has pointed out NBO analysis is recommendable.
Dear Shanura Fernando,
Please go through NBO analysis and then try to correlate.
The canonical MO's will show one lone pair as a pure O(2p) orbital perpendicular to the molecular plane. The second lone pair is in the molecular plane, oriented along the symmetry axis, and is dominated by the O(2s) orbital. O-H bonding occurs mostly through the two O(2p) orbitals lying in the molecular plane (not through the O(2s)).
Thank you all. Now I understand the mistake. I didn't took the O(2s) pair in to count as a non bonding lone pair.
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