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- Sun Dec 08, 2013 5:50 am
- Forum: Bader
- Topic: In molecule Hydrogen Sulphur, hydrogen atom is negative.
- Replies: 0
- Views: 17094
In molecule Hydrogen Sulphur, hydrogen atom is negative.
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 ----...