Skip navigation
Skip navigation

Interpolated potential energy surface for abstraction and exchange reactions of NH 3 + H and deuterated analogues

Moyano, Gloria; Collins, Michael

Description

An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
URI: http://hdl.handle.net/1885/76111
Source: Theoretical Chemistry Accounts
DOI: 10.1007/s00214-004-0626-8

Download

File Description SizeFormat Image
01_Moyano_Interpolated_potential_energy_2005.pdf216.75 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator