Summary: A theoretical study of solid hydrogens doped with atomic oxygen
Zhiming Li and V. A. Apkarian
Department of Chemistry, University of California, Irvine, California 92697-2025
Lawrence B. Harding
Theoretical Chemistry Group, Argonne National Laboratory, Argonne, Illinois 60439
Received 18 July 1996; accepted 8 October 1996
Structure and reaction dynamics in solid H2/D2 doped with O 3
P, 1
D, 1
S is investigated through
simulations based on accurate ab initio potential energy surfaces. The ab initio calculations are
performed at MCSCF level, with neglect of spin­orbit interactions. The dynamical simulations rely
on nonadditive effective potentials, taking into account the anisotropy of the open shell atom by
using diabatic representations for the globally fitted potential energy surfaces of O­H2. The ground
state of the doped solid is well described as O 3
P isolated in para-H2 J 0 since the atom­
molecule interaction anisotropy is not sufficient to orient H2. O 3
P atoms radially localize the
nearest-neighbor shell, and lead to a linear increase in the density of the solid as a function of
impurity concentration. The doped solid is stable at cryogenic temperatures, with a free energy

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

Collections: Chemistry