scholarly journals Ab initio adiabatic study of the AgH system

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Tahani A. Alrebdi ◽  
Hanen Souissi ◽  
Fatemah H. Alkallas ◽  
Fatma Aouaini
Keyword(s):  
Ab Initio ◽  
Dipole Moments ◽  
Theoretical Data ◽  
Spectroscopic Constants ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Hydride Molecule ◽  
Vibrational Energies ◽  
Pseudo Potential ◽  
Theoretical Results

AbstractIn 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.

scholarly journals Spectroscopic study of the Electronic Properties of AgH

2020 ◽  
Author(s):  
Tahani Alrebdi ◽  
Hanen Souissi ◽  
Fatemah Alkallas ◽  
Fatma Aouaini
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Experimental Studies ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Vibrational Energies ◽  
Pseudo Potential ◽  
Good Agreement

Abstract In this study, we describe our ab-initio study of the molecule of silver hydride AgH in the framework of the Born-Oppenheimer (BO) approximation.This molecule is composed of 48 electrons so the calculation of all electrons is very difficult. To solve this problem, we have been used a pseudo-potential (P.P),which is proposed by Barthelat and Durant allow reducing the number of electrons to two electrons of valence. This allowed usto perform a configuration interaction (CI). We have been determined the potential energy curves (PECs) and the spectroscopic constants for all symmetries Σ+, Π and Δ of AgH. The permanent and transition dipole moments (PDM and TDM), the vibrational energies levels and their spacing have been determined.We compared our results with the available theoretical and experimental studies in the literature. We found a good agreement with the theoretical and experimental results, which builds a validation of the choice of our method.

Ab Initio Calculations of Vibrational Energy Levels and Transition Dipole Moments of CO2 Molecules

2008 ◽  
Author(s):  
Zhi Liang ◽  
Hai-Lung Tsai
Keyword(s):  
Ab Initio ◽  
Vibrational Energy ◽  
Molecular Spectroscopy ◽  
Dipole Moments ◽  
Energy Levels ◽  
Wave Functions ◽  
Molecular Vibration ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Vibrational Energy Levels

Ab initio MD simulation of laser-matter interactions is a hot area in the study of the mechanisms of photo-dissociation, photo-ionization and laser induced chemical reactions. The major problems in the study of laser-molecule interactions are to determine the energies and wave functions of molecular vibration states and the molecular transition dipole moments. An efficient method is presented to calculate the intramolecular potential energies and electrical dipole moments of CO2 molecules at the electronic ground state by solving the Kohn-Sham (KS) equation for a total of 101,992 nuclear configurations. The Projector-Augmented Wave (PAW) exchange-correlation potential functionals and Plane Wave (PW) basis functions were used in solving the KS equation. The calculated intra-molecular potential function was then included in the pure vibrational Schro¨dinger equation to determine the vibrational energy eigen values and eigen functions. The vibrational wave functions combined with the calculated dipole moment function were used to determine the transition dipole moments. The calculated results have a good agreement with experimental values. These results can be further used to determinations of molecular spectroscopy and laser absorption coefficients.

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

scholarly journals Empirical Line Lists in the ExoMol Database

Atoms ◽  
2020 ◽  
Vol 8 (1) ◽  
pp. 7 ◽  
Author(s):  
Yixin Wang ◽  
Jonathan Tennyson ◽  
Sergei Yurchenko
Keyword(s):  
Ab Initio ◽  
Diatomic Molecules ◽  
Dipole Moments ◽  
Molecular Line ◽  
Transition Dipole ◽  
Hamiltonian Models ◽  
Transition Dipole Moments ◽  
Line Positions

The ExoMol database aims to provide comprehensive molecular line lists for exoplanetary and other hot atmospheres. The data are expanded by inclusion of empirically derived line lists taken from the literature for a series of diatomic molecules, namely CH, NH, OH, AlCl, AlF, OH + , CaF, MgF, KF, NaF, LiCl, LiF, MgH, TiH, CrH, FeH, C 2 , CP, CN, CaH, and triplet N 2 . Generally, these line lists are constructed from measured spectra using a combination of effective rotational Hamiltonian models for the line positions and ab initio (transition) dipole moments to provide intensities. This work results in the inclusion of 22 new molecules (36 new isotopologues) in the ExoMol database.

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