Anion photoelectron spectroscopy and high level ab initio calculations of the halide-acetylene dimer complexes

作者：Beckham D A R; Conran S; Lapere K M; Kettner M; McKinley A J; Wild D A^*

来源：Chemical Physics Letters, 2015, 619: 241-246.

DOI：10.1016/j.cplett.2014.11.058

Anion photoelectron spectra are presented for the halide-acetylene complexes, X- center dot center dot center dot C2H2 where X = Cl, Br, and I. Electron binding energies are determined to be 4.1, 3.8 and 3.4 eV, respectively. Results from CCSD(T) calculations are presented for the neutral halogen-acetylene complexes. Two minima are predicted corresponding to a linear Cosv and T-shaped C2, geometry, with the T-shaped geometry stationary point predicted to be the global minimum. The form of the photoelectron spectrum is determined via prediction of the Franck-Condon factors linking the anion and neutral states.

• 出版日期2015-1-5