A Simple Hartree SCF Calculation on a One-Dimensional Model of the He Atom

 It has been noted frequently that it is very difficult forun- dergraduates to come to grips with the fundamentals of auantum theow. Undoubtedlv. this difiicultv is related to the Donald K. Harrlss University of Minnesota, Duluth Duluth. MN 55812 Frank Rioux' Saint John's Unlverslty Collegevllle, MN 56321 fact that there are not very many examples df meaningful, yet simnle. auantum calculations that can bs performed by undergraduates. Like many other activities, & is easier to learn quantum chemistry if you actually do it. This situation has been improved recently by the publication of several papers in this Journal oritlining calculations of varying complexity which can he performed by undergraduates and which illus- trate important computational methods in quantum chem- istry (1-3). In this paper we present a numerical self-consis- tent field calculation on a one-dimensional model for the he- lium atom appropriate for a typical undergraduate level course in physical chemistry. We have chosen a one-dimensional model so that mathematical complexities will not obscure the fundamental principles of the numerical SCF method. Similar calculations for two particles in a one-dimensional box have been described by Boleman (4).

 

https://faculty.csbsju.edu/frioux/JCE1980p0491.pdf