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Benchmark Study of the Electronic States of the LiRb Molecule: Ab Initio Calculations with the Fock Space Coupled Cluster Approach

Accurate potential energy curves (PECs) are determined for the twenty-two electronic states of LiRb. In contrast to previous studies, the applied approach relies on the first principle calculations involving correlation among all electrons. The current methodology is founded on the multireference co...

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Detalles Bibliográficos
Autores principales: Skrzyński, Grzegorz, Musial, Monika
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10675596/
https://www.ncbi.nlm.nih.gov/pubmed/38005367
http://dx.doi.org/10.3390/molecules28227645