title: Infrared spectrum of the disilane cation (Si2H6+) from Ar-tagging spectroscopy.
abstract: The infrared spectrum of the disilane cation, Si(2)H(6)(+), in its (2)A(1g) ground state is inferred from photodissociation of cold Si(2)H(6)(+)-Ar(n) complexes (n = 1, 2). Vibrational analysis is consistent with a D(3d) symmetric structure of H(3)SiSiH(3)(+) generated by ionization from the bonding σ(SiSi) orbital. Structural, vibrational, and electronic properties of Si(2)H(6)((+)) and Si(2)H(6)(+)-Ar(1,2) are determined at the MP2/aug-cc-pVTZ and B3LYP/aug-cc-pVTZ levels. Ar ligands bind weakly at the C(3) axis on opposite sides to Si(2)H(6)(+) with only a minor impact on the Si(2)H(6)(+) properties. The calculations reveal a low-energy H(2)SiHSiH(3)(+) isomer with C(s) symmetry and a Si-H-Si bridge, which is only ~15 kJ mol(-1) above the D(3d) structure.
authors: Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstraße 36, 10623 Berlin, Germany.
authors: Marco
authors: M
authors: Savoca
authors: Martin Andreas Robert
authors: MA
authors: George
authors: Judith
authors: J
authors: Langer
authors: Otto
authors: O
authors: Dopfer