R. Al Derzi, A. (2006). Ab-initio Theoretical Investigations of the Electron Spin Resonance of the SiH2+ cation radical and the SiH2+…H2 complex. , 0(21), 32-39.
Afaf R. Al Derzi. "Ab-initio Theoretical Investigations of the Electron Spin Resonance of the SiH2+ cation radical and the SiH2+…H2 complex". , 0, 21, 2006, 32-39.
R. Al Derzi, A. (2006). 'Ab-initio Theoretical Investigations of the Electron Spin Resonance of the SiH2+ cation radical and the SiH2+…H2 complex', , 0(21), pp. 32-39.
R. Al Derzi, A. Ab-initio Theoretical Investigations of the Electron Spin Resonance of the SiH2+ cation radical and the SiH2+…H2 complex. , 2006; 0(21): 32-39.

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

Iraqi National Journal Of Chemistry
Article 1, Volume 0, Issue 21, 2014, Pages 32-39
Author
Afaf R. Al Derzi
Abstract
Abstract
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 aug-cc-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.
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