An ab initio study of the CrHe diatomic molecule: the effect of van der Waals distortion on a highly magnetic multi-electron system

Literature Information

Publication Date 2014-03-25
DOI 10.1039/C4CP00559G
Impact Factor 3.676
Authors

Johann V. Pototschnig, Martin Ratschek, Andreas W. Hauser, Wolfgang E. Ernst


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Abstract

The interaction between He and Cr is investigated by means of post-Hartree–Fock molecular orbital theory. We analyze the influence of the van der Waals forces on the complex electronic structure of the chromium atom, starting with its septet manifold and cover the first few electronically excited states up to 30 000 cm−1. For the sake of a direct comparison with ongoing experiments on Cr-doped helium nanodroplets we extend our analysis to selected states of the quintet manifold in order to explain a non-radiating relaxation from y 7Po to z 5Po.

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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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