Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl−⋯N2 complex

Peter Watson, H. Yong, K. M. L. Lapere, Marcus Kettner, Allan Mckinley, Duncan Wild

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The gas phase anion photoelectron spectrum of the Cl-center dot center dot center dot N-2 complex is presented, allowing determination of the electron binding energy, and is compared to CCSD(T) calculations. The calculations reveal three stationary points on the neutral complex surface; a linear C-infinity v and two C-2v symmetry geometries. For the anion complex, two geometries are predicted, similar to the C-2v symmetry conformations determined for the neutral. Comparing both computational and experimental results with those from previous work we show trends between anion complex stability and electron stabilisation energy and also the neutral complex stability with respect to the polarisability of the halogen. (C) 2016 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)119-124
JournalChemical Physics Letters
Volume654
Early online date7 May 2016
DOIs
Publication statusPublished - 16 Jun 2016

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Photoelectron spectroscopy
Anions
photoelectron spectroscopy
anions
Halogens
Geometry
Electrons
symmetry
Photoelectrons
geometry
Binding energy
halogens
infinity
Conformations
photoelectrons
electrons
Stabilization
stabilization
binding energy
Gases

Cite this

Watson, Peter ; Yong, H. ; Lapere, K. M. L. ; Kettner, Marcus ; Mckinley, Allan ; Wild, Duncan. / Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl−⋯N2 complex. In: Chemical Physics Letters. 2016 ; Vol. 654. pp. 119-124.
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Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl−⋯N2 complex. / Watson, Peter; Yong, H.; Lapere, K. M. L.; Kettner, Marcus; Mckinley, Allan; Wild, Duncan.

In: Chemical Physics Letters, Vol. 654, 16.06.2016, p. 119-124.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl−⋯N2 complex

AU - Watson, Peter

AU - Yong, H.

AU - Lapere, K. M. L.

AU - Kettner, Marcus

AU - Mckinley, Allan

AU - Wild, Duncan

PY - 2016/6/16

Y1 - 2016/6/16

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AB - The gas phase anion photoelectron spectrum of the Cl-center dot center dot center dot N-2 complex is presented, allowing determination of the electron binding energy, and is compared to CCSD(T) calculations. The calculations reveal three stationary points on the neutral complex surface; a linear C-infinity v and two C-2v symmetry geometries. For the anion complex, two geometries are predicted, similar to the C-2v symmetry conformations determined for the neutral. Comparing both computational and experimental results with those from previous work we show trends between anion complex stability and electron stabilisation energy and also the neutral complex stability with respect to the polarisability of the halogen. (C) 2016 Elsevier B.V. All rights reserved.

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DO - 10.1016/j.cplett.2016.04.073

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JF - Chemical Physics Letters

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