I have a system of a free H2S molecule as a reference and also an adsorbed H2S on Cu/CeO2.
The Bader for the H2S on Cu/CeO2 looks right about the expected values of S(6.1), H(0.95) and H(0.95).
How ever the bader for the free H2S molecule is literally not making any sense as I am having
S(4.8), H(0.9) and H(2.2).
Normally i expect the charges on the hydrogen to be approximately the same.
Can someone help please. Urgently need suggestions or reason for this.
Thank you.