Question

1. What is the orbital energy, in eV, for the σs orbital of NO+? 2. What is the orbital energy, in eV, for the σs* orbital of NO+? 3. What is the orbital energy, in eV, for the σp orbital of NO+? 4. What is the orbital energy, in eV, for the σp* orbital of NO+? 5. What is the orbital energy, in eV, for the πp orbitals of NO+? 6. What is the orbital energy, in eV, for the πp* orbitals of NO+? 7. Do the MOs for NO+ have the same energy order of N2 or O2? 8. What is the orbital energy, in eV, for the π three-centre molecular orbital of NO2-? 9. What is the orbital energy, in eV, for the πnb three-centre molecular orbital of NO2-? 10. What is the orbital energy, in eV, for the π* three-centre molecular orbital of NO2-? 11. Which three-centred π molecular orbitals are occupied in NO2-? Select all that apply. a) π b) πnb c) π*

Answer #1

The results vary greatly depending on the software used. The results using one approach, AM1, are shown below (numerical values are energies in electron volts).

1. The orbital Energy for _{s}
orbital of NO^{+} is -56.89 eV

2. The orbital Energy for *_{s}
orbital of NO^{+} is -35.80 eV

3. The orbital Energy for _{p}
orbital of NO^{+} is -26.13 eV

4. The orbital Energy for *_{p}
orbital of NO^{+} is -4.42 eV

5. The orbital Energy for π _{p} orbital of
NO^{+} is -28.80 eV

6. The orbital Energy for π*_{p} orbital of
NO^{+} is -9.62 eV

7. The MOs for NO^{+} are not in the same energy order
of N_{2} or O_{2}

You might see this following reference below:

Ref: http://www.uky.edu/~holler/orbitals/no/no.html

But they have used different software than that i have used. So, the values will be little-bit changed.

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