Relativistic coupled-cluster calculations for the molecular properties of AlX⁺ (X: F, Cl, Br, I, At and Ts) ions

2024/06/17 by Ankush Thakur, Renu Bala, Thakur, Ankush +5 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic Physics (physics.atom-ph) #Crystal Structures and Properties #FOS: Physical sciences #Inorganic Fluorides and Related Compounds

paper · pdf · doi:10.48550/arxiv.2406.11476

openalex publication_date 2024/06/17 · openalex created_date 2024/06/19 · openalex updated_date 2026/07/28

Abstract

In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering single and double excitations (CCSD) together with relativistic Dyall basis sets have been used to carry out these molecular property calculations. The contribution from triple excitations are incorporated through perturbative triples (CCSD(T)). The results from a series of progressively larger basis sets are extrapolated to the complete basis set limit. Further, the role of correlation and relativistic effects, and also the effect of augmentation over the considered basis sets on the valence molecular properties are studied. Our results are compared with those available in the literature.

Cited by

• Study of ground state electronic structure of XH⁺ (X : Cd, Hg and Yb) molecular ions via coupled-cluster approach
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Related

• Ab initio calculations of diatomic constants and ro-vibrational parameters for the ground state of singly charged aluminium monohalides
• Case studies of atomic properties using coupled-cluster and unitary coupled-cluster methods
• Ab initio spectroscopic studies of AlF and AlCl molecules
• Measurement of the Electric Dipole Moment of AlCl by Stark Level Spectroscopy
• Significance of non-linear terms in the relativistic coupled-cluster theory in the determination of molecular properties