[Jmol-developers] Re: [Open Babel] Covalent bonding radius + autobonding

[Miguel <mi...@jm...>]

> So Open Babel makes another quick pass to ensure atoms do not exceed
> their typical valency. If they do, the longest =22bond=22 is killed.

Well, then I guess I may have to introduce that.

> But your question is =22why are there nonzero covalent radii for noble
> gases?=22 Well, for one, there are noble gas compounds=21 Xenon is the =
most
> prolific, but other noble gas compounds have been discovered.

OK ... learn something every day :-)

> So my suggestion is that for a number of reasons, an =22autobonding=22
> algorithm needs to be more complex than just a nearest-neighbor search.=

> But I can't imagine that this introduces a significant time delay in
> practice.

I=B4m certainly not concerned about processing time ...
I have been concerned about my implementation time :-)


Miguel

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