Interpolated potential energy surfaces and dynamics for atom exchange between H and H⁺₃, and D and H⁺₃
Date
2004-12-22
Authors
Moyano, Gloria E.
Pearson, David
Collins, Michael A.
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American Institute of Physics
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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Keywords: Atoms; Calculations; Computer simulation; Deuterium; Perturbation techniques; Potential energy; Surface properties; Double excitations; Perturbative treatments; Potential energy surfaces; Hydrogen
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The Journal of Chemical Physics
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