On the hybridization problem in H 2O by Hückel transformation theory

Abstract

An orthogonal transformation of the oxygen valence AOs belonging to A 1 symmetry to an ω-hybridized sp basis set allows for useful simplifications reducing Hückel transformed matrix for ground state H 2O to nearly block-diagonal form. Neglecting delocalization of the hybrid lone pair into the bond, minimization of the resulting Hückel energy shows that for ω ≠ 0 the interbond angle opens beyond 90°. A further orthogonal transformation involving the B 2 y AO yields three orthogonal sp 2 hybrids of C 2v symmetry on oxygen which can be engaged in two equivalent straight O–H bonds making the experimental interbond angle and locally minimizing the Hückel energy of the valence electron configuration.