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Interpolated potential energy surfaces and dynamics for atom exchange between H and H3(+), and D and H3(+)
Gloria E Moyano1, David Pearson, Michael A Collins
1Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 0200, Australia.
Abstract:
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 these surfaces are presented and discussed.
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