Introduction to Computational Chemistry: Teaching Huckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

摘要

Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrodinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Huckel molecular orbital theory for pi bonding in molecules. We present details and results of computations, including both the quintessential examples of polycyclic aromatic hydrocarbons discussed in text books and an interesting extension to a large molecule, C-60 (buckminsterfullerene), the first member of the fullerenes to be discovered and Synthesized, using a simple Excel spreadsheet-based VBA "application" that we have developed.