Abstract:

Simplified Hückel molecular orbital (SHMO) theory is one of the important knowledge points in the course of structural chemistry. It has been widely used in the calculation of π-electron delocalization and the orbital energy for plane conjugated molecule. In this paper, the SHMO theory was applied to the H₄ non-conjugated systems to calculate the orbital energy. Based on the calculation results, the students can well understand the reason why H₄ is a linear configuration while H₄ is a tetrahedral configuration.

Key words: Structural chemistry, Molecular orbital theory, Geometry configuration