Spectroscopic Constants and Energetics of Metal-Containing Systems:: An Experiment for the Undergraduate Computational-Chemistry Laboratory

• E. G. Bakalbassis ^[1] ; M.-A. D. Stiakaki ^[1] ; C. A. Tsipis ^[1]
  1. [1] Aristotle University of Thessaloniki

     Aristotle University of Thessaloniki

     Dimos Thessaloniki, Grecia

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 73, Nº 2 (February), 1996, págs. 111-113
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • 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.