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söndag 16 mars 2025

Geometry of the H2O Molecule by RealQM

This is a follow up of the previous post with now special attention to the non-symmetric geometry of the  H2O (or HOH) molecule with the two H atoms on one side the O atom, thus forming a dipole with positive charge on the side of the H atoms and negative on the other. 

An O atom has 8 electrons with 2 electrons in a first shell and the remaining 6 with the following thinkable electron distributions in 2nd + 3rd shell:

  1.  6
  2.  4 + 2
  3.  3 + 3
  4.  2 + 4   
We compute using RealQM in spherical symmetry using this code to find that 3 matches the observed ground state energy. We conclude that the O atom has an electron shell distribution as 2+3+3 and understand that 3 electrons in the outer shell invites to non-symmetry. 

We now turn to RealQM in 3d with 3 electrons in a third shell out of which 2 bind to the 2 electrons of the H atoms on one side leaving 1 electron free on the other side. We compute dissociation energy using this code with output: 


We see the 2 valence electrons of O (red and yellow) bonding with the 2 electrons of the H atoms (green) leaving 1 O electron on the other side (blue). We see that a somewhat bigger angle than 90 degrees of the HOH molecule is compatible with the 3 O electrons (red, yellow and blue), in qualitative agreement with observed 104.5 degrees.  

We see that RealQM offers an explanation of the non-symmetric geometry of the HOH molecule in direct physical terms of electron charge distribution.  This is different from that offered by StdQM in terms of 2 2 valence electrons and 2 lone-pair electrons in a shell with 6 electrons without direct physics. 



6 kommentarer:

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    SvaraRadera
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