Accurate ab initio calculations of the ground state properties of singly charged alkali metal hydrides
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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BibTeX
@misc{thakur2026accurate,
title = {{Accurate ab initio calculations of the ground state properties of singly charged alkali metal hydrides}},
author = {Ankush Thakur and Renu Bala and H. S. Nataraj},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.31161},
eprint = {2610.31161},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.31161},
}
RIS
TY - UNPB
TI - Accurate ab initio calculations of the ground state properties of singly charged alkali metal hydrides
AU - Ankush Thakur
AU - Renu Bala
AU - H. S. Nataraj
PY - 2026
DA - 2026/10/22
PB - arXiv
DO - 10.48550/arxiv.2610.31161
UR - https://arxiv.org/abs/2610.31161
AB - 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.
ER -