Characterization of gas phase WC2+: a thermodynamically stable carbide dication

Literature Information

Publication Date 2014-08-22
DOI 10.1039/C4CP03136A
Impact Factor 3.676
Authors

A. Touimi Benjelloun, M. Mogren Al Mogren, M. Hochlaf


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Abstract

Using an ab initio methodology, we performed a detailed theoretical study of the gas phase WC2+ dication. These calculations were done using a multiconfigurational method in connection with a large basis set, where relativistic effects were taken into account. This dication is identified here as the first thermochemically stable doubly charged diatomic carbide in the gas phase. Our work hence confirms the stability of this dication in the gas phase and its earlier observations by atom probe mass spectrometry. Our calculations show that the shape of the potential energy curves of its lowest electronic states changes drastically upon consideration of relativistic effects. For instance, the electronic ground state possesses a Morse-like potential without spin–orbit that evolves to the usual volcanic behavior, and with a columbic 1/R evolution at large internuclear separation after inclusion of spin–orbit. We predict a set of thermochemical and spectroscopic data for this molecular species.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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