Chapter 10 - MOLECULAR ORBITAL THEORY

Abstract

This chapter discusses the fundamentals of the molecular orbital (MO) theory. The MO approach enables the eigenfunction of transition metal complex to be obtained, and shows the way the eigenvalues are calculated. Another application of MO theory is to π-electrons of conjugated hydrocarbons. In this problem, the eigenvalues are estimated with the aid of the simple Hückel approximation. This chapter discusses H2+ molecular ion to form ideas of solution of the secular equation. In a hydrogen molecular ion ψ + is called a bonding state because charge density is accumulated between the nuclei to form a bond, while ψ− is called an anti-bonding state because there is a node of charge between the two nuclei. The bonding orbital has a larger binding energy than the anti-bonding orbital because it has a greater charge density between the two nuclei. Thus, an electron in the bonding orbital has a greater probability of being attracted to both nuclei than an electron in the anti-bonding orbital.