[CPMD-list] second order chemical reaction

[Ari.P.Seitsonen at iki.fi]

Terveiset kaikille,

  Just to add a detail to Professor Hutter's answer: One might have
problems if generating pseudo potentials for anions with the present
functionals (LDA, GGA, ...) which do not have the correct -1/r decay
as the negative ions can become unstable, i.e. the highest electron is
unbound. In any case, like Professor Hutter wrote it's generally
better to generate the pseudo potential for the neutral configuration.

    Greetings,

       apsi

> From: Dah-Yen Yang <dyyang at po.iams.sinica.edu.tw>
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> Date: Sat, 15 Mar 2003 08:52:17 +0800
> 
> Dear Prof. Hutter:
>     We are currently testing chemical reaction by CPMD.  I have some
> puzzles with the following questions:
> 
> 1. How to construct pseudopotentials and pseudowavefunction for cation
> and anion?
>     We have tested to use neutral atomic pseudopotential, for example
> Cl, and use the "ATOMIC CHARGE" with value -1.0 to run Cl- anion.
> However we always get the same neutral result.  Should we use anion Cl-
> pseudopotentials?
> 
> 2. In your paper, Chem Phys. Lett., 321(2000)225, about proton transfer
> how to generate H+ cation pseudopotential?
> According to Fig. 2 in that paper, it seems to me all of the atoms of
> (H2O)3H+ move.  Does H+ transfer to water 3??
> 
> 3. If the answer for question 1 is that we have to use negative charged
> pseudopotentials, then this question is puzzle to us.
> We want to study Cl- anion(incoming) + ClCCH2CN, S_N2 reaction, the
> incoming Cl- has to  use negative charged pseudopotentials and the
> outgoing Cl at beginning has to use neutral pseudopotentials.  After the
> reaction the incoming particle has to use neutral pseudopotential and
> the outgoing Cl has to use negative charged pseudopotentials.  This
> question is similar to question 2.
> 
> If the answer for the anion and cation pseudopotentials should all use
> neutral pseudopotentials, then how to make "ATOMIC CHARGE" works?
> 
> 4. We want to study another S_N2 reaction of O(1D) +CH4, where 1D is the
> term symbol.  The oxygen is in its excited state.  Can we use tddft to
> excite oxygen atom to its excited state and then write out its
> wavefunction with fixed term symbol.  How and which files story this
> information?
> Then the next question is to read in the restart file for oxygen only
> and put CH4 as initial run.  Can this work? and how?
> 
> Best regards.
> 
> Dah-Yen Yang
> 
> 
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-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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