Ab-initio theoretical investigations of the electron spin resonance of the SiH2+ cation radical and the SiH2+…H2 complex

الملخص EN

The structure and the isotropic hyperfine coupling constants (iHFCCs) of the SiH2 + cation radical and the SiH2 +…H2 complex have been calculated using coupled cluster 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 the stable form of the SiH4 + species