Table of Contents
Molecules, Volume 24, Issue 1 (January-1 2019)
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Cover Story (view full-size image) The dilithium hydride, Li2H, is the lightest of the triatomic alkali hydrides. It has recently [...] Read more. The dilithium hydride, Li2H, is the lightest of the triatomic alkali hydrides. It has recently received renewed interest because it serves as a model system for the study of collisions of hydrogen atoms with dialkali molecules. It is also advantageous for hydrogen storage in fuel cells. Experimentally, the detection of Li2H remains a challenge. The available data concerns its electronic spectrum and ionization potential, but little is known about its vibrational structure. This work is a first attempt to address this question theoretically. We built a full-dimensional analytical potential energy surface from the most advanced ab initio quantum chemical methods, including core–valence correlation effects. We found 18 vibrational states below the barrier to linearity, indicating that Li2H could be spectroscopically observable. View this paper.