Solution of the Schrödinger Equation for One-Dimensional Anharmonic Potentials: An Undergraduate Computational Experiment

• Godfrey S. Beddard ^[1]
  1. [1] University of Leeds

     University of Leeds

     Reino Unido

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 88, Nº 7, 2011, págs. 929-931
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • A method of solving the Schrödinger equation using a basis set expansion is described and used to calculate energy levels and wavefunctions of the hindered rotation of ethane and the ring puckering of cyclopentene. The calculations were performed using a computer algebra package and the calculations are straightforward enough for undergraduates to investigate for themselves in the laboratory. The supporting information gives details of the calculations in the form of a laboratory script.