Issue 48, 2017

Stability and spectral properties of the dication Ne 2+2

Abstract

The dication Ne2+2 and its stability properties are studied by ab initio methods. Assuming the Born–Oppenheimer approximation and employing multireference configuration interaction techniques, potential energy curves of its low-lying electronic spectrum have been computed and analyzed. In addition to identifying metastable electronic and vibrational states, possible electronic transitions and decay mechanisms are examined. Our results also shed new light on the role of the dication as an excimer system and the interpretation of experimentally observed continua in Ne2 ultraviolet emission spectra.

Graphical abstract: Stability and spectral properties of the dication Ne2+2

Article information

Article type
Paper
Submitted
23 Oct 2017
Accepted
22 Nov 2017
First published
23 Nov 2017

Phys. Chem. Chem. Phys., 2017,19, 32433-32442

Stability and spectral properties of the dication Ne2+2

J. Ackermann and H. Hogreve, Phys. Chem. Chem. Phys., 2017, 19, 32433 DOI: 10.1039/C7CP07194A

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