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

Kim M.L. Lapere, Allan J. McKinley, Duncan Wild

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)265-271
Number of pages7
JournalAustralian Journal of Chemistry
Volume71
Issue number4
DOIs
Publication statusPublished - 1 Jan 2018

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Photoelectron spectroscopy
Dimers
Anions
Nitric Oxide
Binding energy
Photoelectrons
Extrapolation
Gases
Electrons

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title = "Anion Photoelectron Spectroscopy and High Level Ab Initio Calculations of the Halide-Nitric Oxide Dimer Complexes",
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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AU - Wild, Duncan

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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.

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