“Big Bang” in the Undergraduate Chemistry Curriculum via Symbolic Computation

1 Gavin Heverly-Coulson, Bishop’s University, [email protected] 2 Amber Findleton, Bishop’s University, [email protected] 3 Starr Dostie, Bishop’s University, [email protected] Abstract – The modern delivery of concepts in physical chemistry can now take advantage of the integration of symbolic computation engines. The advancement of the friendly userinterfaces of the existent packages open to dedicated chemists the programming capacity for the creation of precise, digital definitions for most of the core notions in physical chemistry. Basic concepts such as orbitals, molecular dynamics, vibrational reaction coordinate, Stirling-compliant distribution models, thermodynamic probability and statistical entropy, etc. can now be readily calculated for medium-populated chemical systems by using the computation power of the computation engines, rather than only suggested via pictures or highly approximate calculations on the blackboard. As a result, the undergraduate curriculum can be expanded to include concepts previously introduced only in the graduate curriculum, and even subjects at the frontier of science research objects. The impact on students is instantaneous, as they can now be equipped with tools matching the modelling/computation power utilized by high calibre researchers only a few decades ago. This paper presents the pedagogical and research results obtained by the implementation of the CHEMLOG educational system in the (under)graduate curriculum. The CHEMLOG system is based on the utilization of a symbolic computation engine interfaced with a database of chemical concepts regularly updated with the newest research results reported in the literature in the field of physical chemistry. The analysis covers a 5-year period of classroomdelivery, as well as the analysis of the onlinesetup covering more than one million requests from the CHEMLOG server since 1999.