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Main Title: Infrared spectrum of the disilane cation (Si2H6+) from Ar-tagging spectroscopy
Author(s): Savoca, Marco
George, Martin Andreas Robert
Langer, Judith
Dopfer, Otto
Type: Article
Language Code: en
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.
Issue Date: 2013
Date Available: 27-Jun-2016
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Sponsor/Funder: DFG, FOR 1282, Controlling the electronic structure of semiconductor nanoparticles by doping and hybrid formation
Journal Title: Physical chemistry, chemical physics
Publisher: Royal Society of Chemistry
Publisher Place: Cambridge
Volume: 15
Issue: 8
Publisher DOI: 10.1039/c2cp43773b
Page Start: 2774
Page End: 2781
EISSN: 1463-9076
Notes: Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
Appears in Collections:Inst. Optik und Atomare Physik » Publications

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