TY - JOUR
T1 - Anion Photoelectron Spectroscopy and High Level Ab Initio Calculations of the Halide-Nitric Oxide Dimer Complexes
AU - Lapere, Kim M.L.
AU - McKinley, Allan J.
AU - Wild, Duncan
PY - 2018/1/1
Y1 - 2018/1/1
N2 - Anion photoelectron spectra are presented for gas phase complexes formed between halide anions and nitric oxide, X-⋯NO where X- ≤ Cl-, Br-, and I-. Electron binding energies are experimentally determined to be 3.82, 3.51, and 3.17 eV. Results from CCSD(T)/aug-cc-pVTZ calculations are presented for the anion species, whereby a single minimum of Cs symmetry is predicted. Binding energies (D0) of 15.3, 13.3, and 11.7 kJ mol-1 are predicted from complete basis set limit extrapolation, and are found to be in line with previous experimental studies.
AB - Anion photoelectron spectra are presented for gas phase complexes formed between halide anions and nitric oxide, X-⋯NO where X- ≤ Cl-, Br-, and I-. Electron binding energies are experimentally determined to be 3.82, 3.51, and 3.17 eV. Results from CCSD(T)/aug-cc-pVTZ calculations are presented for the anion species, whereby a single minimum of Cs symmetry is predicted. Binding energies (D0) of 15.3, 13.3, and 11.7 kJ mol-1 are predicted from complete basis set limit extrapolation, and are found to be in line with previous experimental studies.
UR - http://www.scopus.com/inward/record.url?scp=85046863974&partnerID=8YFLogxK
U2 - 10.1071/CH17581
DO - 10.1071/CH17581
M3 - Article
AN - SCOPUS:85046863974
SN - 0004-9425
VL - 71
SP - 265
EP - 271
JO - Australian Journal of Chemistry:an international journal for chemical science
JF - Australian Journal of Chemistry:an international journal for chemical science
IS - 4
ER -