The Potential Energy Surface of ClF3

• Jeffrey J. Lehman ^[1] ; Elisheva Goldstein ^[1]
  1. [1] California State Polytechnic University, Pomona

     California State Polytechnic University, Pomona

     Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 73, Nº 11 (November), 1996, págs. 1096-1098
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • In developing new projects for the senior level computational chemistry class, ClF3 and its various isomers provide a vehicle for the study of the potential energy surface using ab initio methods complemented by group theory techniques. ClF3 provides an excellent example for upper division chemistry students in tems of understanding and examining the potential energy surface. There are two fundamental steps in describing construction of a theoretical surface. The first involves accurate calculation of all points. The second questions whether the calculated points define a unique surface.