Using an Advanced Computational Laboratory Experiment to Extend and Deepen Physical Chemistry Students' Understanding of Atomic Structure.

摘要: A computational laboratory experiment is described, which involves the advanced study of an atomic system. The students use concepts and techniques typically covered in a physical chemistry course but extend those to more complex situations. get chance explore states perform calculations at high enough level provide predicted emission lines good agreement with literature results. specific exercise described applies these methods fifth period transition metals (ground-state systems) various configurations several two representative elements (both ground excited states). computations are performed programs written by Froese Fisher co-workers, Hartree–Fock (HF), multiconfiguration HF, configuration interaction calculations. Since systems, angular dependence orbital functions can be spherical harmonics (or combinations thereof), lea...