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

ABSTRACT: 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 coupled cluster (CC) scheme constructed within the Fock space (FS) formalism, specifically for the (2,0) sector. The FS methodology is established within the framework of the intermediate Hamiltonian formalism and offers an intruder-free, efficient computational scheme. This method has a distinctive feature that, when applied to the doubly ionized system, provides the characteristics of the neutral case. This proves especially beneficial when investigating PECs in situations where a closed-shell m

SUBMITTER: Skrzynski G 

PROVIDER: S-EPMC10675596 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature