5. We have talked about noble gases and their inability to form bonds with each other, such as He2. But is this really t
Posted: Thu Dec 02, 2021 7:26 am
- 5 We Have Talked About Noble Gases And Their Inability To Form Bonds With Each Other Such As He2 But Is This Really T 1 (76.85 KiB) Viewed 94 times
5. We have talked about noble gases and their inability to form bonds with each other, such as He2. But is this really the case? Using the ECCE computational package, calculate the energy of the argon dimer (Arz). Do this using the DFT method with a 6-311G* basis set to find the minimum on the potential energy curve. Then perform single point energy calculations at a range of bond lengths to map out the potential energy curve. Calculate about 10 points. (You can also combine your results with other groups to get a better representation of the potential energy curve.) Based on your results, estimate the bond dissociation energy and vibrational constant for Ar2. Interpret these values and discuss the conditions under which the Ar dimer might actually exist.