[Pw_forum] Single molecules under high pressure-reg

[Nicola Marzari]

> For instance, consider two benzenes which are apart from each other and
> they interact through sandwich pi-pi stacking. If we can able to bring
> them by applying pressure then how the pi-pi interaction varies as a
> function of pressure.  Is it possible to simulate ?


You can simulate them simply by bringing the atoms/rings closer together,
or with the mentioned electronic enthalpy - the second might be a bit
better because you are squeezing in the electrons (in the first case,
the electrons might want to drop out).

But you could also very meanigfully compress a solid made of stacked
benzene.
			nicola


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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project