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

5 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
DOIs
Publication statusPublished - 16 Jun 2016

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