[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

Lorenzo Paulatto Lorenzo.Paulatto at impmc.upmc.fr
Tue Apr 26 14:33:55 CEST 2011

On Tue, 26 Apr 2011 14:29:23 +0200, Laurence Marks  
<L-marks at northwestern.edu> wrote:
> A personal opinion: saturating "bonds" with hydrogen is bad science,
> just as "fixing atoms" is also bad science. These are relics of the
> days when it was hard to calculate a big system, but 100's (1000's) of
> atoms are no longer particularly difficult. Do it right.

yet, if you study graphene nano-ribbons, the saturating hydrogens are  
actually there

Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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