We construct a set of analytical potential energy models for the interaction of the para-H 2-ammonia, ortho-H 2-ammonia, and classical-H 2-ammonia dimers by fitting a function to a number of ab initio energies. The minimum energy for the classical-H 2-ammonia dimer is at -1.1164 mhartree. The classical-H 2 molecule is the 'hydrogen bond donor' on the side of the lone pair on the nitrogen atom. The minimum energy obtained for the para-H 2-ammonia is -0.289 mhartree, and for ortho-H 2-ammonia is -0.281 mhartree. The ammonia molecule is the hydrogen bond donor in both dimers.

An analytical potential energy model for ammonia-H 2 from first principle

MELLA, MASSIMO
2012

Abstract

We construct a set of analytical potential energy models for the interaction of the para-H 2-ammonia, ortho-H 2-ammonia, and classical-H 2-ammonia dimers by fitting a function to a number of ab initio energies. The minimum energy for the classical-H 2-ammonia dimer is at -1.1164 mhartree. The classical-H 2 molecule is the 'hydrogen bond donor' on the side of the lone pair on the nitrogen atom. The minimum energy obtained for the para-H 2-ammonia is -0.289 mhartree, and for ortho-H 2-ammonia is -0.281 mhartree. The ammonia molecule is the hydrogen bond donor in both dimers.
Sheppleman, J. r. J. P.; Smizaski, G. W.; Curotto, E.; Mella, Massimo
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11383/1758260
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