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

摘要

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. (C) 2004 American Institute of Physics.