Bringing research level computing to the undergraduate chemistry curriculum

CHED 1797

Hannes Jónsson, hj@hi.is, Faculty of Science, VR-II, University of Iceland, Hjardarhaga 2-6, 107 Reykjavik, Iceland
Computational exercises at the level of basic research can be incorporated into the physical chemistry curriculum using high level programming languages such as Octave which is a freely distributed software. By giving chemistry students simple but powerful code which they can modify, the 'black-box' approach can be avoided while enabling the students to carry out advanced and even research level calculations in homework, lab reports and/or in special projects. At the University of Iceland, this approach has been taken and various theoretical calculations integrated into the physical chemistry curriculum, for example solution of rate equations for coupled chemical reactions, calculations of the classical dynamics and rate constants for chemical reactions, quantum mechanical wave functions, absorption spectra and Monte Carlo simlations of experimental measurements followed by analysis of the 'measured' results. The experience from this effort has been positive as the students express greater enthusiasm for their studies even though the workload is increased.