How do bonding and antibonding MOs coexist in molecular systems?

  • Thread starter Thread starter HUMERA.S
  • Start date Start date
  • Tags Tags
    Bonding
Join the discussion
Ask a follow-up here, or get your own question answered by working scientists, mathematicians and engineers — people, not an autocomplete.
Real named experts · corrections over time · the nuance an AI answer skips
1 reply · 3K views
HUMERA.S
Messages
9
Reaction score
0
hello..
i have checked various resources but am unable to get a clear idea of how bonding and antibonding MO exist simultaneously? [following that bonding MO results due to in phase overlapping of atomic orbitals while antibonding MO results due to out of phase overlapping]
 
Chemistry news on Phys.org
HUMERA.S said:
[following that bonding MO results due to in phase overlapping of atomic orbitals while antibonding MO results due to out of phase overlapping]

that's kind of a simplified, cookie-cutter description of what is actually going on. To really understand what's going on you need to use either the LCAO (linear combination of atomic orbitals) or the VB (valence bond) models.

From either model, you would then need to write out the respective wavefunctions for each. Here's an example of a LCAO approximation for a homonuclear system for 1st period atoms:

σg1s=Cg [1sA + 1sB], for bonding
σu1s*=Cu[1sA-1sB] for anti
where "g" stands for gerade (bonding) and "u" stands for ungerade (antibonding)

As a side-note, you can do similar approximations for ∏-bonds as well. Also, these models can be used for systems larger than simple diatomics.

The functions for both σg and σu can be used to determine the ΔP.E. for bonding vrs antibonding electrons. Therefore, given the mathematical relationship between the two functions above, you should be able to see that the bonding electrons result in -ΔE, where as antibonding electrons result in +ΔE.

Thus, you could think of bonding and antibonding electrons in MO's as if they were in competition. As they each have an equal and opposite effect on the ΔPE, they more or less cancel each other out (as given by the Bond Order equation).