Stability and spectral properties of the dication Ne 2+2

Literature Information

Publication Date 2017-11-23
DOI 10.1039/C7CP07194A
Impact Factor 3.676
Authors

H. Hogreve


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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