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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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Detalles Bibliográficos
Autores principales:	Ahn Furudate, Michiko, Hagebaum-Reignier, Denis, Jeung, Gwang-Hi
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6337435/ https://www.ncbi.nlm.nih.gov/pubmed/30577631 http://dx.doi.org/10.3390/molecules24010026

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