Diatomics-in-molecules applied to solid hydrogen doped with O(D-1(g))

An accurate diatomics-in-molecules (DIM) representation of the first five p otential energy surfaces of H2O in the singlet state is embedded in a DIM m odel (with induction interactions) for O(D-1(g)) in a solid hydrogen enviro nment. We suggest that the absence of a barrier to formation of H2O from O( D-1(g)) + H-2 in the isolated triatomic system is fully compatible with the existence of a stable O(D-1(g)) atom at a substitution site in the solid h ydrogen crystal. This results from the requirement that, along the path to formation of H2O, the wave function must acquire ionic character, since H2O is a very polar molecule, but these ionic structures are penalised energet ically in the many-body environment because of 3-body electrostatic interac tions, effectively blocking the reaction path and conferring stability upon the O(D-1(g)) atom. (C) 1999 Elsevier Science B.V. All rights reserved.