Ab initio adiabatic study of the AgH system

Abstract In the framework of the Born–Oppenheimer (BO) method, we illustrate our ab-initio spectroscopic study of the of silver hydride molecule. The calculation of 48 electrons for this system is very difficult, so we have been employed a pseudo-potential (P.P) to reduce the big number of electrons...

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Autores principales:	Tahani A. Alrebdi, Hanen Souissi, Fatemah H. Alkallas, Fatma Aouaini
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0f8ccb6ff8d042e4bbd67dae3253fdab
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spelling	oai:doaj.org-article:0f8ccb6ff8d042e4bbd67dae3253fdab2021-12-02T14:26:16ZAb initio adiabatic study of the AgH system10.1038/s41598-021-87433-22045-2322https://doaj.org/article/0f8ccb6ff8d042e4bbd67dae3253fdab2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-87433-2https://doaj.org/toc/2045-2322Abstract In the framework of the Born–Oppenheimer (BO) method, we illustrate our ab-initio spectroscopic study of the of silver hydride molecule. The calculation of 48 electrons for this system is very difficult, so we have been employed a pseudo-potential (P.P) to reduce the big number of electrons to two electrons of valence, which is proposed by Barthelat and Durant. This allowed us to make a configuration interaction (CI). The potential energy curves (PECs) and the spectroscopic constants of AgH have been investigated for Σ+, Π and Δ symmetries. We have been determined the permanent and transition dipole moments (PDM and TDM), the vibrational energies levels and their spacing. We compared our results with the available experimental and theoretical results in the literature. We found a good accordance with the experimental and theoretical data that builds a validation of the choice of our approach.Tahani A. AlrebdiHanen SouissiFatemah H. AlkallasFatma AouainiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Tahani A. Alrebdi Hanen Souissi Fatemah H. Alkallas Fatma Aouaini Ab initio adiabatic study of the AgH system
description	Abstract In the framework of the Born–Oppenheimer (BO) method, we illustrate our ab-initio spectroscopic study of the of silver hydride molecule. The calculation of 48 electrons for this system is very difficult, so we have been employed a pseudo-potential (P.P) to reduce the big number of electrons to two electrons of valence, which is proposed by Barthelat and Durant. This allowed us to make a configuration interaction (CI). The potential energy curves (PECs) and the spectroscopic constants of AgH have been investigated for Σ+, Π and Δ symmetries. We have been determined the permanent and transition dipole moments (PDM and TDM), the vibrational energies levels and their spacing. We compared our results with the available experimental and theoretical results in the literature. We found a good accordance with the experimental and theoretical data that builds a validation of the choice of our approach.
format	article
author	Tahani A. Alrebdi Hanen Souissi Fatemah H. Alkallas Fatma Aouaini
author_facet	Tahani A. Alrebdi Hanen Souissi Fatemah H. Alkallas Fatma Aouaini
author_sort	Tahani A. Alrebdi
title	Ab initio adiabatic study of the AgH system
title_short	Ab initio adiabatic study of the AgH system
title_full	Ab initio adiabatic study of the AgH system
title_fullStr	Ab initio adiabatic study of the AgH system
title_full_unstemmed	Ab initio adiabatic study of the AgH system
title_sort	ab initio adiabatic study of the agh system
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0f8ccb6ff8d042e4bbd67dae3253fdab
work_keys_str_mv	AT tahaniaalrebdi abinitioadiabaticstudyoftheaghsystem AT hanensouissi abinitioadiabaticstudyoftheaghsystem AT fatemahhalkallas abinitioadiabaticstudyoftheaghsystem AT fatmaaouaini abinitioadiabaticstudyoftheaghsystem
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Ab initio adiabatic study of the AgH system

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