Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H
We built a full-dimensional analytical potential energy surface of the ground electronic state of Li2H 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 thr...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-12-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1420-3049/24/1/26 |