We present the results of first principle calculations on the behaviour of
molecular hydrogen within crystalline silicon, both as an isolated species,
and within defects in the material. These results are compared with recent
experimental infra-red and Raman data obtained for silicon treated by eith
er hydrogen plasma or soaked in hydrogen gas. The effect of Fermi-level pos
ition on the diffusion barrier of molecular hydrogen within silicon is also
discussed. (C) 1999 Elsevier Science S.A. All rights reserved.