Home work Physical and Theoretical Chemistry IV

- Molecular Spectroscopy -

Discussion  Fr 7.6.2002 at 10:30,  HR30.1 (Hagenring 30)
http://www.pci/tu-bs.de/aggericke/PC4/Uebungen/



 

Home work 6       Hückel
 
 
 
 

Exercise 1:    Energy levels of BF3

Calculate the energy levels for the "star-like" molecule BF3 (B is in the center) according to Hückel. For simplicity reasons assume that B and F have the same electronegativity.
 
 
Exercise 2:     Determining coefficients
Calculate the coefficients of the wavefunctions for each energy level of exercise 1. One energy level is degenerated and for that state the coefficients are not unambiguously clear. This just tells you that any linear combination of the degenerated wavefunctions is also a good basis function. Thus, take it easy and just choose a simple representation of the wavefunction. (Don't forget to normalize the wavefunction).