Well yes I do care :-) I want a custom table of *ionic radii* with
different values for different ionisation states like you have hard
coded into Jmol. Is there a way to input that as a script in the way
you have suggested for van der Waals radii ?
Alan.
Robert Hanson said:
> I don't think you need me to do this. Just:
>
> create a list that looks like this:
>
> {Na and formalcharge = 1}.vdw = 1.3
> {Cl and formalcharge = -1}.vdw = 2.4
>
> etc.
>
> then run it as a default script. True, it's van der waals, but you
> probably
> don't care. Right?
>
> Bob
>
>
>
> On Thu, Feb 4, 2010 at 9:18 AM, Alan Hewat <[email protected]> wrote:
>
>> Alan Hewat wrote Sept 2006:
>>
>> > Can we eventually use our own table of radii ?
>> >...
>> > David Brown tells me that the best values for ionic radii are still
>> > those of Shannon and Prewitt 1969, Acta Cryst. B25, 925-946 (for
>> oxides)
>> > and Shannon 1976 Acta Cryst. A32, 751-767 (for halides)
>>
>> Bob and others tidied up Jmol's ionic radii since I wrote that, and the
>> radii for different ionic states are included as tables in the Jmol
>> source
>> code. I understand these values are taken from the CRC Handbook of
>> Chemistry and Physics (1996-97) with some mods to make them work for
>> organic compounds.
>>
>> But I would still like to be able to input my own table of ionic radii
>> :-)
>>
>> The reason is that to my mind ionic radii have been determined by
>> Brown-Shannon-Prewitt from bond lengths and strengths in simple
>> inorganic
>> compounds, and are really only valid for that class of material. For the
>> Inorganic Crystal Structure Database (ICSD) we would prefer therefore to
>> use ionic radii based only on simple inorganic materials.
>>
>> It would be great if we could load our own table of radii when Jmol is
>> launched. Bob? :-)
>>
>> Alan (now retired and working on other things as well)
>> ______________________________________________
>> Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
>> <[email protected]> +33.476.98.41.68
>> http://www.NeutronOptics.com/hewat
>> ______________________________________________
>>
>>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
______________________________________________
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
<[email protected]> +33.476.98.41.68
http://www.NeutronOptics.com/hewat
______________________________________________
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