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Interpolated potential energy surfaces and dynamics for atom exchange between H and H⁺₃, and D and H⁺₃

Moyano, Gloria E.; Pearson, David; Collins, Michael A.

Description

Two ab initio interpolated potential energy surfaces have been constructed to study the dynamics of atomic hydrogen/deuterium exchange in collisions of H(3)(+) with H (D). One of the surfaces is based on energy calculations using quadratic configuration interaction with single and double excitations. The second includes a perturbative treatment of the triple excitations and an additive correction for basis set deficiency. Results from classical dynamics simulation of the exchange reaction on...[Show more]

CollectionsANU Research Publications
Date published: 2004-12-22
Type: Journal article
URI: http://hdl.handle.net/1885/15804
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1810479

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