[Wien] Formation energy + some other querries!

[Gerhard Fecher]

Just to contribute also to the confusion:
In my lab, the nitrogen is liquid and comes in big barrels. If the gaseous phase of N2 at room temperature is the ground state, does it mean that the nitrogen in my barrel is deexcited into a sub-ground state

In the textbook on an introduction to solid state physics by Ch. Kittel I found that nitrogen has a cubic structure with a lattice parameter of 0.566 nm at 20K.

May be its hard to breathe at 0K because oxygen will be solid, too.

have fun
Gerhard

________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan Cottenier [Stefaan.Cottenier at fys.kuleuven.be]
Gesendet: Donnerstag, 7. Februar 2008 08:46
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Formation energy + some other querries!

> Also, just to confirm what Stefaan has said, if one does an atomic
> calculation for H, the total energy evaluated should be around 1Ryd?

In principle yes. But in practice it can be considerably off, due to
using LDA/GGA instead of the exact XC functional. It would be a nice
exercise to do this.

About N: its standard state is the N2 molecule, and this you can treat
in a big empty cell just as for a free atom. However -- and that is
what Chandrika referred to -- this will not involve vibrational energy
of the molecule. Probably you can find such information elsewhere,
such that you still have a meaningful value for N2.

Stefaan

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