Interpolated potential energy surfaces and dynamics for atom exchange between H and H3(+), and D and H3(+).
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.
Moyano
Gloria E
GE
Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 0200, Australia.
Pearson
David
D
Collins
Michael A
MA