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

Duncan Beckham, Shanee Conran, K.M. Lapere, Marcus Kettner, Allan Mckinley, Duncan Wild

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

© 2014 Elsevier B.V. All rights reserved. Anion photoelectron spectra are presented for the halide-acetylene complexes, X--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 C∞v and T-shaped C2v 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.
Original languageEnglish
Pages (from-to)241-246
Number of pages6
JournalChemical Physics Letters
Volume619
DOIs
Publication statusPublished - 5 Jan 2015

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