High-Performance Computational Chemistry in Undergraduate Physical Chemistry: Exercises in Homonuclear Diatomic Molecules

• Leah Isseroff Bendavid ^[1]
  1. [1] Vassar College

     Vassar College

     City of Poughkeepsie, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 100, Nº 1, 2023, págs. 389-394
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • This article presents computational chemistry exercises that are designed to be incorporated into an undergraduate physical chemistry course. This activity teaches computational chemistry as it is performed in higher-level research (in a command-line environment and executed on a high-performance computing cluster) to provide students with a foundation of computational chemistry skills for more advanced computational chemistry research. The activity is also a practical application of topics taught in physical chemistry courses, using the linear combination of atomic orbitals molecular orbital (LCAO-MO) theory description of homonuclear diatomic molecules as a basis to introduce students to computational chemistry techniques, density functional theory calculations of physical observables, and the analysis of computational results. Results from a survey assessing students’ learning gains demonstrate that these exercises produce significant gains in students’ computational skills, highlighting the efficacy of this activity in achieving its primary goals.