RealQM for XH with X Alkaline (Earth) Metal

We now let RealQM compute dissociation energies E of molecules of the form XH with X=Li, Na, K, Rb, Cs an Fr the Alkaline Metals, and H Hydrogen, with the computation in 3d reduced to the covalent bond from the valence electron of X meeting inner shell electrons a certain distance R to the kernel, and the valence electron of H.  We obtain the following results using this code:

• R = 0.5     E = 0.13
• R = 0.55   E = 0.087
• R = 0.6     E = 0.08
• R = 0.7     E = 0.06
• R = 0.8     E = 0.047
• R = 0.9     E = 0.034 
• R = 1.0    E = 0.02

with R in atomic units and E in Hartree.

We compare with the following list values:

• LiH   E = 0.0906
• NaH   E = 0.0769
• KH     E = 0.0701
• RbH   E = 0.0655
• CsH   E = 0.0609
• FrH   E = 0.0571

We see a match over the column LiH - FrH with R in the range 0.55 - 0.8.

Let us complement with Alkaline Earth Metal with X = Be, Mg, Ca, Sr, Ba, Ra. RealQM in the same form as above with now two valence electrons outside an inner shell of radius R, gives the following dissociation energy E of XH with this code:

• R = 0.8       E = 0.10
• R = 1          E = 0.08
• R = 1.2       E = 0.07

again in fair agreement with the following list values:

• BeH     E = 0.0812
• MgH    E = 0.0493
• CaH     E = 0.0687
• SrH     E = 0.0647
• BaH    E = 0.0585
• RaH    E = 0.0566
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