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
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