fredag 27 oktober 2023

Is the Bond in LiH Ionic or Covalent?

Lithium Hydride (LiH) is a colourless solid composed of one Lithium (Li) atom (+3 kernel surrounded by 3 electrons) and one Hydrogen (H) atom (+1 kernel surrounded by 1 electron).  

Is the bond between Li and H ionic in the sense that Li gives one electron to H to form an electrostatic bond between Li+ and H-, or is the bond covalent in the sense that Li and H instead share electrons between their kernels?  

Standard sources do not give a clear answer stating that (maybe) the bond is (mostly) ionic but (maybe) it is also (a bit) covalent. 

Real Quantum Chemistry based on RealQM gives this answer (which can be inspected with  p5js code):


We see the Li atom to the right with a point kernel surrounded by an inner shell of 2 electrons and an outer with 1 electron, and to the left the H atom with a point kernel surrounded by 1 electron. We see that the computed total energy fits very well with reference data including the bond length.

We see here a clear covalent bond with the accumulation of negative electron density between the kernels forming a glue binding the positive kernels together. 

We compare with the higher energy of an ionic bond (with p5js code):

 
RealQM thus gives a clear verdict between covalent bond (-8.04) and ionic bond (-6.4) in clear favor of the covalent!

We compare with standard QM, which does not appear to give a clear answer, while the prevailing mantra of modern physics is that standard QM in principle explains all of chemistry. What is then the true essence of this mantra?

It would be interesting to compare with stdQM for LiH. Any suggestion?




Inga kommentarer:

Skicka en kommentar