Published June 2016 | Version v1
Journal article

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

  • 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 Cv and two C2v symmetry geometries. For the anion complex, two geometries are predicted, similar to the C2v 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.2016.04.073

Additional 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.