I am a VASP user. After running calculation and Bader Analysis on H2S, H atom possesses more than one electron. And the same situation happen to H3P molecule as well. Below is the electron distribution results:
H2S:(No.1 & 2 are Hydrogen, No. 3 is Sulphur)
# X Y Z CHARGE MIN DIST ATOMIC VOL ...
Search found 1 match
- Sun Dec 08, 2013 5:50 am
- Forum: Bader
- Topic: In molecule Hydrogen Sulphur, hydrogen atom is negative.
- Replies: 0
- Views: 17795