Re: Ab initio & Monte Carlo

Nita DRAGOE ( tdragoe@hongo.ecc.u-tokyo.ac.jp )
Mon, 09 Feb 1998 15:20:03 +0900

Armel Le Bail wrote:

> You can find 3 oligothienyl
> with up to 30 independent atoms which I would have been unable to
> guess. This is larger than the highest number of atoms located
> simultaneously by direct methods from powder data up to now (18)
> although direct methods should be able in a near future to solve
> problems with up to 60 non-hydrogen atoms (synchrotron powder data).
>

I have, again, a question related to classifications. Can you clarify what do
you understand by "independent atoms" in the case of "guess" structures ?
Take, for instance, the case of a coordination compound with 1-10
phenanthroline, like Ni(o-phen)3 Cl2.
Since we know the structure of phenanthroline I don't think that we need 14*3
positions for location of the non-hydrogen atoms of this molecules (the guess is
then limited at fewer positions.. ). Is not the same case for these thienyl
structures ?

Keep posting ,

Nita DRAGOE
http://www.hongo.ecc.u-tokyo.ac.jp/~tdragoe
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