Valence Bond Theory and Orbital Hybridization

The concept of valence bond theory is explained; we then investigate how to predict the shapes and geometry of simple molecules using the valence shell electron-pair repulsion (VSEPR) method. The process of predicting the molecule's structure is reviewed. In addition, the relationships between the chemical bonds in molecules and its geometry using orbital hybridization theory are addressed. Special attention is devoted to the angles between the bonds formed by a given atom, the aspects of multiple bonding, and σ/π hybridization of atomic orbitals. An adapted linear combination of molecular wave functions, SALC-MO, is composed and explained in detailed, then used to compute the contribution of each atomic orbit in the hybrid orbital.