Resumen de Spectroscopic Constants and Energetics of Metal-Containing Systems:: An Experiment for the Undergraduate Computational-Chemistry Laboratory
E. G. Bakalbassis, M.-A. D. Stiakaki, Constantinos A. Tsipis
A new, safe, inexpensive, and successful undergraduate laboratory exercise that incorporates quantum chemistry is proposed based on an improved atom-superposition and electron-delocalization molecular-orbital (ASED-MO) model that is used by the students in predicting the structural, spectroscopic, and energetic properties of highly ionic metal-containing systems.
