Anion photoelectron spectra and ab initio calculations of the iodide-carbon monoxide clusters: I(-)···(CO)(n), n = 1-4

Kim M Lapere; Robert J LaMacchia; Lin H Quak; Marcus Kettner; Stephen G Dale; Allan J McKinley; Duncan A Wild

doi:10.1021/jp300471x

Anion photoelectron spectra and ab initio calculations of the iodide-carbon monoxide clusters: I(-)···(CO)(n), n = 1-4

J Phys Chem A. 2012 Apr 12;116(14):3577-84. doi: 10.1021/jp300471x. Epub 2012 Apr 3.

Authors

Kim M Lapere¹, Robert J LaMacchia, Lin H Quak, Marcus Kettner, Stephen G Dale, Allan J McKinley, Duncan A Wild

Affiliation

¹ School of Chemistry and Biochemistry, The University of Western Australia, Crawley, Western Australia, Australia.

PMID: 22420454
DOI: 10.1021/jp300471x

Abstract

Anion photoelectron spectra are reported for the iodide-carbon monoxide clusters, with supporting ab initio calculations for the 1:1 dimer anion and neutral complexes. A C(s) minimum geometry is predicted for the anion complex, while for the neutral complex two linear van der Waals minima are predicted differing in the attachment point of the iodine, that is, I···CO and I···OC. The predicted adiabatic photodetachment energy agrees well with the experimental spectrum. The photoelectron spectra feature a vibrational progression in the CO stretching mode, which becomes more pronounced for the larger clusters.