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Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li(2)H
We built a full-dimensional analytical potential energy surface of the ground electronic state of Li(2)H from ca. 20,000 ab initio multi-reference configuration interaction calculations, including core–valence correlation effects. The surface is flexible enough to accurately describe the three disso...
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| Vydáno v: | Molecules |
|---|---|
| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
MDPI
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6337435/ https://ncbi.nlm.nih.gov/pubmed/30577631 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules24010026 |
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