On 12/24/07, oulihui666 <oulihui666 at 126.com> wrote: > Dear lan haiping, > Maybe you have misunderstand my meaning, I intend to ask wheather I could > add a extra electron and +1 charge simultaneously? I also have read Doc. In > my systems, how should I implement this process?
please use some common sense. adding an electron _and_ a proton is equivalent to adding a single hydrogen _atom_ and the total charge of the system does not change because of that. in any quantum chemistry calculation you always specify the _total_ charge and the _total_ number of electrons and get the _total_ electron structure. there are no labels on the electrons that tell whom they belong to, and a positive charge is nothing but the lack of an electron. cheers, axel. > Thank you in advance > Lihui Ou > > > > > > -- > > > ====================================== > Lihui Ou > PH.D Candidate in Electrochemistry > College of Chemistry and Molecular Science > Wuhan University,430072,Hubei Province,China > E-mail:oulihui666 at 126.com > ====================================== > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
