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

Literature Information

Publication Date 2013-01-17
DOI 10.1039/C2CP43773B
Impact Factor 3.676
Authors

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


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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