Solution of the Schr?dinger equation for one-dimensional anharmonic potentials: An undergraduate computational experiment

摘要

A method of solving the Schr?dinger 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.