Anion photoelectron spectroscopy and CCSD(T) calculations of the Cl−⋯N2 complex
Creators
- 1. School of Chemistry and Biochemistry, The University of Western Australia, Crawley, Western Australia 6009 (Australia)
- 2. School of Physical Sciences, University of Science and Technology of China, Jinzhai Road 96, Hefei 230026, Anhui Province (China)
Description
Highlights: • Gas phase anion photoelectron spectrum of the chloride–nitrogen complex is presented. • CCSD(T) calculations determine geometries of both the anion and neutral complexes. • Electron detachment energies agree well between experiment and calculations. • Stability of halide–nitrogen complexes are shown to follow periodic trends. The gas phase anion photoelectron spectrum of the Cl−⋯N2 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 and two symmetry geometries. For the anion complex, two geometries are predicted, similar to the 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.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.cplett.2016.04.073Additional details
Identifiers
- DOI
- 10.1016/j.cplett.2016.04.073;
- PII
- S0009261416302585;
Publishing Information
- Journal Title
- Chemical Physics Letters
- Journal Volume
- 654
- Journal Page Range
- p. 119-124
- ISSN
- 0009-2614
- CODEN
- CHPLBC
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 51123256
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ANIONS; BINDING ENERGY; ELECTRON DETACHMENT; GEOMETRY; MASS SPECTROSCOPY; NITROGEN COMPLEXES; PHOTOELECTRON SPECTROSCOPY; STABILITY
- Descriptors DEC
- CHARGED PARTICLES; COMPLEXES; ELECTRON SPECTROSCOPY; ENERGY; IONS; MATHEMATICS; SPECTROSCOPY
Optional Information
- Copyright
- Copyright (c) 2016 Elsevier B.V. All rights reserved.