Re: Fourier Transform in crystallography

Thanks for your answer. I heard about that program. But my program has
run by my using fortran. Yes. The peak is in negative direction. I will
check for electron numbers in program but as far as I know the program
only contains lattice constants and symmetry operations as input data.
I will meet you again later. Thanks very much.

friendly,

ZAW

Zigoteau wrote:
> Hi, Zaw,
>
> I must own up here that my understanding is largely theoretical. I have
> just looked over the shoulder of someone who knew how to operate
> Sheldrake's program: Shelx, if I remember correctly.
>
> > Thanks you for your reply. But I would like to know in deeply about
> > contour and surface map of FT and DF(difference fourier). Can I get any
> > informations in maps.
>
> Yes.
>
> > For FT it is ok to get the position of nucleus?
>
> In principle. How else are you going initially to find out the position
> of the nucleus? Subsequently you will use the least-squares procedure
> but in any case the electron density always has a sharply-defined local
> maximum at the nuclear positions.
>
> > What can we know from DF? And both from?
>
> > Thanks for your reply answer. I encountered one thing that in my
> > contour the peak of nucleus is in opposite direction I mean not
> > dominant but entering inside. I don't know why. Could you instruct me
> > for it what it means?
>
>
> I'm not quite sure what you mean by 'entering inside'? Do you mean
> 'going negative'? If so, are you sure that you have correctly
> identified the nucleus in question? For example, perhaps you think it's
> an oxygen with 8 electrons, but it is in fact a nitrogen with 7
> electrons.
>
> Cheers,
>
> Zigoteau.

.

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