On 8/30/2010 5:21 PM, Robert Hanson wrote:
ps. 12.0 adds dsp3 and d2sp3
2010/8/30 Angel Herráez <angel.herr...@uah.es
<mailto:angel.herr...@uah.es>>
On 30 Aug 2010 at 9:26, Pshemak Maslak wrote:
> Is there a way to display hybrid orbitals in Jmol? I am thinking at
> least about sp3, sp2 and sp hybrids, or better any sp^m hybrids
> (variable m).
Yes. Find under "lcaoCartoon" command
These are cartoons (preset shapes).
I was thinking about "real" display analogous to "atomicOrbital" where
the lobes are isosurfaces calculated based on actual mixtures of s and
p for a given atom. For sample, in addition to "standard" cases,
instances such as sp^2.12 for the lone pair in ammonia or sp^2.33 for
the lone pairs in water that are calculated based on bond angles (and
effective charge) of the atom with lone pairs.
PM
------------------------------------------------------------------------------
This SF.net Dev2Dev email is sponsored by:
Show off your parallel programming skills.
Enter the Intel(R) Threading Challenge 2010.
http://p.sf.net/sfu/intel-thread-sfd
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
