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arXiv · 2610.31161

Accurate ab initio calculations of the ground state properties of singly charged alkali metal hydrides

Ankush Thakur·Renu Bala·H. S. Nataraj
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Abstract

In this article, we investigate the ground state electronic properties of singly charged alkali metal hydrides using the single-reference coupled-cluster method with single and double excitations (CCSD), together with perturbative triple excitations (CCSD(T)). A large relativistic core-valence quintuple-zeta basis set has been employed. The calculated spectroscopic constants and molecular properties are compared with existing data in the literature. Further, the relevant vibrational parameters are determined by solving the vibrational Schrödinger equation utilizing potential energy curves and permanent dipole moment curves. Thereafter, spontaneous and black-body radiation induced transition rates are calculated to obtain the lifetimes of the vibrational states.

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Ankush Thakur, Renu Bala, H. S. Nataraj. 2026-10-22. Accurate ab initio calculations of the ground state properties of singly charged alkali metal hydrides. https://arxiv.org/abs/2610.31161

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