Published online by Cambridge University Press: 10 February 2011
Increases in the frequency of the silicon monohydride (Si-H) bond-stretching vibration in hydrogenated silicon nitrides, over and above what can be attributed to chemical induction effects, are shown to be generated by a repulsive interaction between the H-atom of the Si-H group, and a near-neighbor SiN-H group. This interaction increases the effective bond-stretching force constant of the H-atom of the Si-H group. This effect has been verified by ab-initio quantum chemistry calculations that have been used to calculate the energy of the H-atom of the Si-H group as a function of the relative separation between near-neighbor Si-H and SiN-H groups. Decreases in the bond-stretching frequencies of SiN-H groups in heavily hydrogenated nitrides are attributed to H-bonding effects associated with near-neighbor pairs of SiN-H groups.