RealQM for H2, H3 and H3+

We now let RealQM compute the ground state energy E of the following molecules formed by the hydrogen atom H (of energy -0.5):

• H2      E = -1.17  (stable)        (code with interactive version) 
• H3      E = -1.67 (unstable)     (code)
• H3+    E = -1.16  (stable)        (code)

which agree with reference values. 

Here the cation H3+ is of particular interest as one of the most abundant molecules in the Universe. Also compare with the previous post on HeH+ believed to be the first molecule to form after Big Bang.

RealQM can capture the formation of H3+ as the two electrons of H2 are attracted by a nearby proton (top in image) into the following 2-electron distribution (red/magenta) over a triangle of protons:

Adding an electron to the H3+ cation formally gives an H3 molecule with E = -1.67, which can dissociate to H2 and H, and so is unstable. 

On the other hand, both H2 and H3+ are stable since their energies are substantially smaller than the energy -1 of two separate H atoms. We see that the energies for H2 and H3+ are almost the same, while the electron configurations are very different. 

We see that RealQM can capture the dynamic physical process of redistribution of electrons from changing kernel configuration since electrons do not overlap and keep identitity.