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

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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Bibliographic Details
Main Authors: Grzegorz Skrzyński, Monika Musial
Format: Article
Language:English
Published: MDPI AG 2023-11-01
Series:Molecules
Subjects:
Fock space multireference coupled cluster method
intermediate Hamiltonian
potential energy curves
spectroscopic constants
LiRb molecule
Online Access:https://www.mdpi.com/1420-3049/28/22/7645

Internet

https://www.mdpi.com/1420-3049/28/22/7645

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