[Opium-talk] Pseudo-hydrogen pp for passivation

[Mochena, M. D. <mog...@fa...>]

All,

  I want to passivate II-VI semiconductor with pseudo-hydrogen. The pps for such H is described in terms of z such as z=1.5, -5 etc. not in terms of fractional occupation of the 1s orbital. I can generate the pp with such fractional occupation for Hydrogen atom, but I am not sure whether such a charged state is what they mean when they state z = 1.5. Rather it seems to me an artificial hydrogen nucleus with fractional charge to have a neutral atom overall. Does norm-conservation take care of the charge in the pp generation?


 I read one thread on this topic from long ago, but the answer is not clear to me. If anyone has generated such a potential, I would appreciate getting your response. I want to make sure I have the right pp before I spend a lot of precious computer time with wrong PP.