- Figure 14.29 in your text book (p. 401, Reference
3) gives the molecular orbitals of O2. Observe there is one
unpaired electron in each of the two 2pi*.
This is the experimentally observed electronic configuration of O2.
Could this be a singlet, a doublet, or a triplet? (Check all that apply.)
Singlet _____ Doublet
_____
Triplet _____
The other choice is to pair the two electrons in one
2pi* orbital. Is this a singlet, doublet, or triplet
state?
Singlet _____ Doublet
_____
Triplet _____
- Using Gaussian B3LYP/6-31G(d), determine whether the singlet or the triplet
state of O2 is lower in energy (do the singlet energy first). To
do this, set the spin multiplicity to the desired value, run the calculation,
and find the total energy. Record the energy (w/ units) below.
Singlet Energy ________________________ Triplet
Energy _________________________
Which is more stable? Do your computational results agree
with experiment, which shows O2 is a triplet?