Gaussian-Type Orbitals versus Slater-Type Orbitals: A Comparison

摘要

The advantages of Gaussian-type orbitals (GTO) over Slater-type orbitals (STO) in quantum chemistry calculations are clarified here by means of a holistic approach. The popular Microsoft Office Excel program was used to create an interactive application with which students are able to explore the features of GTO, including automatic calculations and graphical displays. The simple case of the ground state wave function of the hydrogen atom is analyzed, for which the mathematical expressions are easily obtained by the students. The present work can be used also as a classroom guide for the particular topic of GTO, usually taught in introductory courses to atomic and molecular structure.