Electronic structure with dipole moment calculation of the low-lying electronic states of the molecule ZnI

Elmoussaoui, Soumaya; Korek, Mahmoud

doi:10.1016/j.jqsrt.2015.04.004

Cited by 8 publications

(4 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1 and 2. By comparing the trend of the PECs of the low lying electronic states of ZnF, ZnCl and ZnI molecules [17][18][19] to the investigated curves of ZnBr, we notice similar behavior concerning the different doublet and quartet states. Among those studied, 13 states are bound, i.e., they have a defined minimum at the equilibrium internuclear distance R e .…”

Section: Resultsmentioning

confidence: 83%

“…1. The experimental observation [5,19] of the analogous B 2 R + -X 2 R + transition of ZnF, ZnCl and ZnI could stimulate further experiments concerning the metal monobromide. The interaction between the adiabatic PECs of the two lowest 2 P states, correlated with the first and second asymptote respectively, results deep minimum for the (2) 2 P at 2336 Å due to an avoided crossing near 2.190 Å The spectroscopic constants determined experimentally for the (2) 2 PX 2 R + transition [2,3,6] are compared to the values of T e = 31,832 cm À1 and x e = 286.4 cm À1 calculated for the upper state.…”

Section: Resultsmentioning

confidence: 84%

See 1 more Smart Citation

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Elmoussaoui

Korek

2015

Computational and Theoretical Chemistry

Self Cite

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 83%

Section: Resultsmentioning

confidence: 84%

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Elmoussaoui

Korek

2015

Computational and Theoretical Chemistry

Self Cite

View full text Add to dashboard Cite

“…The analogy between the transitions of ZnI and CdI [8][9][10][11] and those that are demonstrated on the bluegreen lasing on the transition between B 2 Σ + -X 2 Σ + of mercury mono-halides [12][13][14][15][16] inspired studies on the composing molecules of such laser systems. Inspired by the similarity between the valence electronic structure of cadmium monohalides and the first exploratory laser-cooled SrF diatomic 17,18 with the 3d orbitals fully occupied, we are encouraged to investigate the low-lying electronic states of cadmium monohalides.…”

Section: Introductionmentioning

confidence: 99%

Theoretical electronic structure of the cadmium monohalide molecules CdX (X = F, Cl, Br, I)

Badreddine

Korek

2017

AIP Advances

Self Cite

View full text Add to dashboard Cite

The potential energy and dipole moment curves for the lowest electronic states in the representation 2s+1 Λ (±) of CdX (X = F, Cl, Br, I) molecules are investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration interaction MRCI (single and double excitation with Davidson correction). For the bound states of CdX diatomic molecules the bond distances R e , the vibrational harmonic frequencies ω e , the rotational constants B e , the electronic energies relative to the ground state T e , and the permanent and transition dipole moments have been computed. The dissociation energy limits of the atomic levels of CdX compounds are also calculated. The transition dipole moment between the ground state X 2 Σ + and (2) 2 Σ + is investigated. Consequently, the transition dipole moment values of the upper state at its equilibrium position | µ 21 |, the emission angular frequency ω 21 , the Einstein coefficients of spontaneous and induced emissions (A 21 and B ω 21 ), the spontaneous radiative lifetime τ spon , the emission cross section σ 0 , the line strength and the emission oscillator strength f 21 are calculated along with the ionicity of the X 2 Σ + and (2)

show abstract

“…The lack of theoretical studies on the halides and chalcogenides of transition metals motivated us to investigate the transition-metal halides − in previous works. In the present research, we examine the CdSe and CdTe molecules.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure with Dipole Moment and Rovibrational Calculation of Cadmium Chalcogenide Molecules CdX (X = Se, Te)

Badreddine

Korek

2019

ACS Omega

Self Cite

View full text Add to dashboard Cite

Ab initio calculations of 51 electronic states in the representation 2s+1 Λ (±) of CdX (X = Se, Te) molecules have been carried out by using the complete active space self-consistent field and multireference configuration interaction (single and double excitations with the Davidson correction). The potential energy along with the static and transition dipole moment curves for the investigated electronic states of the CdX molecules has been mapped. Consequently, the spectroscopic constants R e , ω e , B e , and T e have been computed for the bound states. The spectroscopic dissociation energy D e , the zero-point energy, and the ionicity are also calculated for the bound electronic states X 3 Π, (1) 1 Σ + , (1) 1 Π, and (1) 3 Σ + . Rovibrational calculation is performed for the X 3 Π, (1) 1 Σ + , (1) 1 Π, and (1) 3 Σ + states of CdSe together with the X 3 Π, (1) 1 Σ + , and (1) 1 Π states of a CdTe molecule. The Einstein coefficients of spontaneous and induced emissions, A 21 and B 21 , are computed for the transition between the electronic states (1) 3 Σ + and X 3 Π. In the present work, the values are well-consistent with those available in the literature.

show abstract

Electronic structure with dipole moment calculation of the low-lying electronic states of the molecule ZnI

Cited by 8 publications

References 28 publications

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Theoretical electronic structure of the cadmium monohalide molecules CdX (X = F, Cl, Br, I)

Electronic Structure with Dipole Moment and Rovibrational Calculation of Cadmium Chalcogenide Molecules CdX (X = Se, Te)

Contact Info

Product

Resources

About