I have added most of those values. I have to make O- smaller, though, or it
doesn't work correctly in organic compounds. Perhaps some testing this
M(OH)x would be in order.
Bob
On Wed, Sep 17, 2008 at 12:55 PM, Phillip Barak <[EMAIL PROTECTED]> wrote:
> Since Angel has added in coordination numbers, I'll add in Shannon's values
> (1976) for comparison, which seem to be the source for some of the 77th edn
> values:
>
> ----- Original Message -----
> From: Angel Herraez <[EMAIL PROTECTED]>
>
> > In case it is of help, I found in our library a 56th edition (1975-
> > 76) and a 77th edition (1996-97) of the CRC Handbook of Chemistry and
> >
> > Physics. Both have tables entitled
> > "CRYSTAL IONIC RADII OF THE ELEMENTS" (pages F209 to F210 and 12-14
> > to 12-15 respectively)
> >
> > with these values:
> >
> > > > (8 << 4) + (-2 + 4), 1320, // "O-2"
> > 1.32 (56th)
> > 1.36 for CN 3 (coordination number, 77th)
> > 1.40 for CN 6
>
> Shannon (1976):
>
> O-2
> CN Radius
> 2 1.35
> 3 1.36
> 4 1.38
> 6 1.40
> 8 1.42
>
> >
> > > > (8 << 4) + (-1 + 4), 1760, // "O-1" // WAY too large?
> > 1.76 (56th)
> > 1.37 for "OH(-1)", CN 6 (77th)
>
> OH-1
> 2 1.32
> 3 1.36
> 4 1.35
> 6 1.37
>
> (thanks for giving us a clue what O-1 might be)
>
> > > > (14 << 4) + (-4 + 4), 2710, // "Si-4"
> > 2.71 (56th)
> > no entry (77th)
> Shannon (1976) no entry
>
>
> > > > (14 << 4) + (-1 + 4), 3840, // "Si-1" // same problem here?
> > 3.84 (56th)
> > no entry (77th)
> Shannon no entry
>
> > > > (34 << 4) + (-2 + 4), 1910, // "Se-2"
> > 1.91 (56th)
> > 1.98 CN 6 (77th)
> SE-2 6 1.98 Shannon (1976)
>
> >
> > > > (34 << 4) + (-1 + 4), 2320, // "Se-1" // same problem here?
> > 2.32 (56th)
> > no entry (77th)
> Shannon no entry
>
> Although the extraneous values do no harm, and I doubt that they've been
> invoked for bonding calcns in the history of Jmol, I can see no reason that
> they shouldn't be purged.
> --Phil
>
> >
> >
> >
> > -------------------------------------------------------------------------
> > This SF.Net email is sponsored by the Moblin Your Move Developer's
> challenge
> > Build the coolest Linux based applications with Moblin SDK & win great
> > prizes
> > Grand prize is a trip for two to an Open Source event anywhere in the
> > world
> > http://moblin-contest.org/redirect.php?banner_id=100&url=/
> > _______________________________________________
> > Jmol-users mailing list
> > Jmol-users@lists.sourceforge.net
> > https://lists.sourceforge.net/lists/listinfo/jmol-users
>
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's
> challenge
> Build the coolest Linux based applications with Moblin SDK & win great
> prizes
> Grand prize is a trip for two to an Open Source event anywhere in the world
> http://moblin-contest.org/redirect.php?banner_id=100&url=/
> _______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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
-------------------------------------------------------------------------
This SF.Net email is sponsored by the Moblin Your Move Developer's challenge
Build the coolest Linux based applications with Moblin SDK & win great prizes
Grand prize is a trip for two to an Open Source event anywhere in the world
http://moblin-contest.org/redirect.php?banner_id=100&url=/
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
