Systematic studies were made of the {H,C} pair, using molecular clusters and super-cells at various levels of Hartree-Fock, post Hartree-Fock, and density functional theory, within and beyond the local density approximation. It was found that, in this case, electron correlation played an important role in determining the equilibrium structure. For both the {H,C}0 and {H,C}+ states, the bond-centered configuration, C-H ... Si, was the most stable while the H-C ... Si configuration was stable in the -1 charge state.

Y.Zhou, R.Luchsinger, P.F.Meier, H.U.Suter, D.Maric, S.K.Estreicher: Materials Science Forum, 1995, 196-201, 891-6