Molecular Modeling of C, N, and O.  This exercise will provide direct experience in using molecular modeling software to calculate wavefunctions for selected elements to obtain and to interpret information from quantum mechanical predictions of specific atomic properties.  Spartan Student Software is available from any network PC on the Winthrop campus; it can be accessed via the Start, All Programs, Chemistry and Biology, and selecting the "Spartan ST" program to run.


MultiplicityMultiplicity is the number of states available and must be determined prior to setting up a wavefunction calculation:

Carbon:  Save the C Atom to your local drive, then open Spartan and load the saved file.

Nitrogen and Oxygen:  Save the Nitrogen Atom and Oxygen Atom in separate files to your local drive and repeat the set of steps done for carbon.


Answer the following:
1.  Draw the electron configuration for each atom and identify its multiplicity.
2.  Compare the volumes for these three types of atoms; explain the difference while also identifying the number of electrons in each type of atom.
3.  For each type of atom, tabulate energies for the set of occupied electronic energy levels in ascending order.
4.  Compare the lowest electronic energy level for each of the three atoms and explain, using Coulomb's Law, the underlying reasons for the observed differences.
4.  Determine the ionization energy for each of these atoms in units of both eV and in kJ/mole.  Compare these results with the kJ/mole table in the Appendix in your text.  Based on these three atoms, what conclusions would you make about how ionization energies change from left to right across a row in the periodic table.
5. For the three atoms, examine closely the energies associated with the three 2p orbitals and explain the underlying reason for the specific three patterns that you observe (this question requires a little thinking....).
6. Please turn in a copy of the output file for your carbon atom only with your set of answers....