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RESEARCH ARTICLE
Contents Vol 71(4)

Anion Photoelectron Spectroscopy and High Level Ab Initio Calculations of the Halide–Nitric Oxide Dimer Complexes*

Kim M. L. Lapere A B , Allan J. McKinley A and Duncan Wild A C
+ Author Affiliations
- Author Affiliations

A Chemistry, School of Molecular Sciences, The University of Western Australia, M310, 35 Stirling Hwy, Crawley, WA 6009, Australia.

B Current address: School of Chemistry, UNSW, Sydney, NSW 2052, Australia.

C Corresponding author. Email: duncan.wild@uwa.edu.au

Australian Journal of Chemistry 71(4) 265-271 https://doi.org/10.1071/CH17581
Submitted: 11 November 2017  Accepted: 6 January 2018   Published: 8 February 2018

Abstract

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.


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