Ab-initio Theoretical Investigations of the Electron Spin Resonance of the SiH2 + cation radical and the SiH2 +…H2 complex

Abstract

The structure and the isotropic hyperfine coupling constants (iHFCCs) of the
SiH2+ cation radical and the SiH2+…H2 complex have been calculated using coupledcluster theory CCSD and CCSD(T) together with the Dunning et al. cc-pVXZ and augcc-pVXZ (X=2, 3, 4) basis sets. The calculated geometry and iHFCCs are in good
agreement with experimental values. In fact, the calculated iHFCC for hydrogen from
SiH2+…H2 is in better agreement with the experimental value (41.7 G) than is the value
calculated for the SiH2+ not complexed with H2. This H2 complex radical might be thestable form of the SiH4+ species.