An analytical potential energy model for ammonia-H2 from first principle

Sheppleman, John P., Smizaski, Gregory W., Curotto, E. and Mella, Massimo 2012. An analytical potential energy model for ammonia-H2 from first principle. Chemical Physics Letters 535 , pp. 49-55. 10.1016/j.cplett.2012.03.088

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Abstract

We construct a set of analytical potential energy models for the interaction of the para-H2–ammonia, ortho-H2–ammonia, and classical-H2–ammonia dimers by fitting a function to a number of ab initio energies. The minimum energy for the classical-H2–ammonia dimer is at −1.1164 mhartree. The classical-H2 molecule is the ‘hydrogen bond donor’ on the side of the lone pair on the nitrogen atom. The minimum energy obtained for the para-H2–ammonia is −0.289 mhartree, and for ortho-H2–ammonia is −0.281 mhartree. The ammonia molecule is the hydrogen bond donor in both dimers.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Elsevier
ISSN:	0009-2614
Last Modified:	19 Mar 2016 22:46
URI:	https://orca.cardiff.ac.uk/id/eprint/26934

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