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Infrared spectrum of the disilane cation (Si2H6+) from Ar-tagging spectroscopy

Savoca, Marco; George, Martin Andreas Robert; Langer, Judith; Dopfer, Otto

The infrared spectrum of the disilane cation, Si2H6+, in its 2A1g ground state is inferred from photodissociation of cold Si2H6+–Arn complexes (n = 1, 2). Vibrational analysis is consistent with a D3d symmetric structure of H3SiSiH3+ generated by ionization from the bonding σSiSi orbital. Structural, vibrational, and electronic properties of Si2H6(+) and Si2H6+–Ar1,2 are determined at the MP2/aug-cc-pVTZ and B3LYP/aug-cc-pVTZ levels. Ar ligands bind weakly at the C3 axis on opposite sides to Si2H6+ with only a minor impact on the Si2H6+ properties. The calculations reveal a low-energy H2SiHSiH3+ isomer with Cs symmetry and a Si–H–Si bridge, which is only ∼15 kJ mol−1 above the D3d structure.
Published in: Physical chemistry, chemical physics, 10.1039/c2cp43773b, Royal Society of Chemistry
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