A question in my general chemistry textbook gives me a list of formulas for molecules and ions. It then asks me to determine, using molecular orbital theory, whether or not each would exist in a relatively stable form.

How can I tell this? The chapter covers molecular shapes, valence bond theory, and molecular orbital theory which all builds on what was taught in the previous chapter (mainly on Lewis structures.) I can't tell what concepts to use in telling what will be stable and what won't.

  • $\begingroup$ I can't tell which concept I should use it depends on the molecules and what you've seen so far on molecular orbital theory. Are they simple, inorganic molecules or more complex organic molecules? Could you provide a list of said molecules? $\endgroup$
    – Alex
    Commented Mar 20, 2013 at 23:13

1 Answer 1


You need to mix the orbitals, populate them with the electrons and see if you have net bonding.

Eg: H + H two 1s orbitals mix to form sigma and sigma*. Two electrons total, both occupy the sigma orbital, two more electrons in bonding than antibonding orbitals, the compound is stable.

H2 MO diagram

Eg: He + He; same mixing as above. Four electrons, two in the sigma, two in the sigma*. Since there are as many bonding electrons as as antibonding, there is no net bond. He2 is not possible.

He MO Diagram

Eg: He + H; same mixing as above. Three electrons, two in sigma, one in sigma*. One more electron in bonding than antibonding. He-H forms a very weak bond. Please note the diagram is for He2+ but the He-H is very similar

He2+ MO diagram

Eg: Li + H; Li has 1s + 2s, while H has 1s. This mix to form a sigma orbital from H1s+Li2s, a sigma* orbital and H1s-Li2s, and a non bonding orbital from Li1s (lower in energy than the sigma). Four total electrons. Nonbonding sigma is occupied, and then the sigma orbital is occupied. Net effect: Li-H forms a stable bond.

LiH MO diagram

You might have noticed that the first three diagrams had identical structure, even if their energy levels were different. This is a property of quantum mechanical symmetry, and solving the problem only requires knowing a few diagram types and filling the electrons in. Consider the second row. The diagram is as :

enter image description here

You simply count the valence electrons and fill in the diagram. Then you subtract the number of bonding orbital electrons from antibonding, and if you have more, you will have a bond.

A couple of webpages are very good for further explanation:

Source of the diagrams: http://www.chem1.com/acad/webtext/chembond/cb08.html

and http://www.meta-synthesis.com/webbook/39_diatomics/diatomics.html

  • $\begingroup$ Is there a particular reason why the same graphic is included in this post three times? $\endgroup$ Commented Sep 20, 2016 at 8:09
  • $\begingroup$ The diagram is topologically the same. Also I wrote this three years ago when I was newer to site. The post itself explains. $\endgroup$
    – Lighthart
    Commented Sep 21, 2016 at 15:26

Not the answer you're looking for? Browse other questions tagged or ask your own question.