Week #6 (Due Sunday, Feb. 22)

 

 

1.     Construct the Huckel matrix for ethylene. Calculate the energies.(Assume alpha=0 and beta=-1)

2.     For benzene how many atomic basis functions are necessary according to Huckel theory? How many molecular orbitals should result? Construct the Huckel matrix for benzene in terms of alpha and beta.

3.     Complete the Spartan tutorial ‘Benzene Chromium Tricarbonyl’ in Chapter 7 of the Spartan Tutorial and Users Guide. If a hardback copy is not available you can access the guide by opening Spartan and choosing Help à On Line Help.

NOTE: Make sure in part 4. you select ‘New Molecule’ and NOT simply ‘New’ under the File menu.

 

 

 

 

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