Home work Physical and Theoretical Chemistry IV

- Molecular Spectroscopy -

Discussion  Fr 31.5.2002 at 10:30,  HR30.1 (Hagenring 30)
http://www.pci.tu-bs.de/aggericke/PC4/Uebungen/



 

Home work 5       Spectroscopy of hetero nuclear molecules
 
 
 
 

Exercise 1:    Determining coefficients

Determine approximately (i.e. E·S @aH·S) dthe coefficients cH and cLi for the bonding molecular orbital σLiH = cHjH + cLijLi of LiH. Normalize σLiH. Use the data of home work 4, exercise 3.  (αLi = -0,23; αH = -0,39; β = -0,21; S = 0,47)
Exercise 2:     Spectroscopy of CH, NH and OH
What are the MO electron configurations of CH, NH, and OH in the ground state and in the first excited states?
What is the spectroscopic term symbol for these molecular states?
Which transitions between the ground state and the first excited states are allowed?
Exercise 3:    Construction of a sp2 hybrid
The first sp2 hybrid is given by
h1  =  1/Ö3 (2s) + Ö(2/3) (2pz)
Construct a second hybrid orbital of the form
h2  =  1/Ö3 (2s)  + c1 (2pz)  + c2 (2px)
which is normalized and orthogonal with respect to h1.