Hückel transformation theory of the hybridization problem in NH 3

Abstract

Hückel transformation theory is applied to the study of the hybridization problem in ground state NH 3. Under assumptions similar to those recently introduced for H 2O, minimization of the model Hückel energy at the valence level yields a trigonometric relation between bond angle and hybridization parameter showing that hybridization opens the interbond angle beyond 90°. A further orthogonal transformation mixing in AOs belonging to A 1 and E symmetry yields four orthogonal sp 3 hybrids of C 3v symmetry on nitrogen that can be engaged in the axially symmetric lone pair and three equivalent straight N–H bonds making the experimental interbond angle.