CCL: NH4NO3 Structure

[Ulrike Salzner <salzner- -fen.bilkent.edu.tr>]

 Sent to CCL by: Ulrike Salzner [salzner _ fen.bilkent.edu.tr]
 Dear Leh,
Supposing that you get NH3 and HNO3, I think the answer is that you
 are
 not dealing with a molecule but with an ionic system. Ionic systems are
 stable in a crystal due to the lattice energy or in  polar solvents as
 ion pairs. They are not stable in the gas phase and they dissociate
 homolyticly and not heterolyticly. This is what you have obtained. Just
 consider NaCl. The electron affinity of Cl is less than the ionization
 potential of sodium. Therfore electron transfer is unfavorable in the
 gas phase.
 Regards,
 Ulrike Salzner
 Young Leh youngleh * gmail.com schrieb:
>  Sent to CCL by: "Young  Leh" [youngleh*|*gmail.com]
>  Dear CCLer,
>  I have problem while optimizing the structure of NH4NO3.  It looks like no
>  matter what my initial structure is, the structure always ends up with CH3 &
>  HNO3.   Could somebody please provide me some help on this, a xyz or pdb file
>  will greatly help?
>  Thanks all
>  Young Leh>