Electronic structure with dipole moment and ionicity calculations of the low-lying electronic states of the ZnF molecule

Elmoussaoui, Soumaya; El-Kork, Nayla; Korek, Mahmoud

doi:10.1139/cjc-2016-0058

Cited by 9 publications

(4 citation statements)

References 24 publications

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“…The radiative lifetimes of these two sets of transitions are in the order of ten nanoseconds and hundred nanoseconds, respectively, which can be found in Table 7. In addition, the calculated spontaneous radiative lifetime of 2 2 Σ + -X 2 Σ + of isovalent molecule ZnF in recent theoretical work [36] is 10.98 ns, which is one order smaller than our calculated value (141.89 ns) of those of CdF; their calculated spontaneous radiative lifetime of 2 2 Π-X 2 Σ + of ZnF is 8.21 ns, which is only 2.57 ns smaller than our evaluated value (10.78 ns) of corresponding transition of CdF. The relatively small deviation between spontaneous radiative lifetimes of low-lying states of CdF and ZnF indicates that the studies of transition properties of CdF in our work are reliable.…”

Section: Based On the Einstein Coefficientsmentioning

confidence: 99%

MRCI+Q study of the low-lying electronic states of CdF including spin–orbit coupling

Zhao¹,

Yan²,

Li³

et al. 2017

Chinese Phys. B

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CdF molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the CdF molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the CdF molecule have been performed at the multi-reference configuration interaction level including Davidson correction (MRCI + Q). Adiabatic potential energy curves (PECs) of the 14 low-lying Λ-S states correlating with the two lowest dissociation limits Cd( 1 S g ) + F( 2 P u ) and Cd( 3 P u ) + F( 2 P u ) have been constructed. For the bound Λ-S and Ω states, the dominant electronic configurations and spectroscopic constants are obtained，and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments (DMs) of 2 Σ + and 2 Π are determined, and the spin-orbit (SO) matrix elements between each pair of X 2 Σ + , 2 2 Σ + , 1 2 Π, and 2 2 Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover, the Franck-Condon factors (FCFs), the transition dipole moments (TDMs), and radiative lifetimes of low-lying states-the ground state X 2 Σ + are determined. Finally, the transitional properties of 2 2 Π-X 2 Σ + and 2 2 Σ + -X 2 Σ + are studied. Based on our computed spectroscopic information of CdF, the feasibility and challenge for laser cooling of CdF molecule are discussed.

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Section: Based On the Einstein Coefficientsmentioning

confidence: 99%

MRCI+Q study of the low-lying electronic states of CdF including spin–orbit coupling

Zhao¹,

Yan²,

Li³

et al. 2017

Chinese Phys. B

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“…In order to test the accuracy and the validity of the present method for the calculation of the different rovibrational parameters we used as examples for the empirical potentials Morse potential [14,15], Lenard Jones potential [4,8,22], Dunhum Potential [23], and Kratzer potential [24]. For the investigation of the ab initio potential [17], we employed the state averaged Complete Active Space Self Consistent Field (CASSCF) followed by Multireference Configuration Interaction (MRCI) method with Davidson correction (+Q), single and double excitations. In these entire calculations, we used the computational chemistry program MOLPRO [25] with the advantage of the graphical user interface GABEDIT [26].…”

Section: Calculated Datamentioning

confidence: 99%

“…Similar excellent agreement ΔE v /E v = 0.00% is obtained by comparing our calculated values of the different vibrational levels E v with those given by Martin et al [16] of the RKR potential of the molecule I 2 ( Table 2). Our method is also tested in case of an ab initio potential for the molecule ZnBr [17] (Table 3). Recently [31], we calculated, by using the present method, the rovibrational parameters E v , B v , D v of the molecule LiSr by using an ab initio potential.…”

Section: Calculated Datamentioning

confidence: 99%

Solution of the Rovibrational Schrödinger Equation of a Molecule Using the Volterra Integral Equation

Korek

El-Kork

2018

Advances in Physical Chemistry

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By using the Rayleigh-Schrödinger perturbation theory the rovibrational wave function is expanded in terms of the series of functions 0 , 1 , 2 , . . . n , where 0 is the pure vibrational wave function and are the rotational harmonics. By replacing the Schrödinger differential equation by the Volterra integral equation the two canonical functions 0 and 0 are well defined for a given potential function. These functions allow the determination of (i) the values of the functions at any points; (ii) the eigenvalues of the eigenvalue equations of the functions 0 , 1 , 2 , . . . n which are, respectively, the vibrational energy E v , the rotational constant B v , and the large order centrifugal distortion constants D v , H v , L v . . . .. Based on these canonical functions and in the Born-Oppenheimer approximation these constants can be obtained with accurate estimates for the low and high excited electronic state and for any values of the vibrational and rotational quantum numbers v and J even near dissociation. As application, the calculations have been done for the potential energy curves: Morse, Lenard Jones, Reidberg-Klein-Rees (RKR), ab initio, Simon-Parr-Finlin, Kratzer, and Dunhum with a variable step for the empirical potentials. A program is available for these calculations free of charge with the corresponding author.

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“…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

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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.

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Electronic structure with dipole moment and ionicity calculations of the low-lying electronic states of the ZnF molecule

Cited by 9 publications

References 24 publications

MRCI+Q study of the low-lying electronic states of CdF including spin–orbit coupling

MRCI+Q study of the low-lying electronic states of CdF including spin–orbit coupling

Solution of the Rovibrational Schrödinger Equation of a Molecule Using the Volterra Integral Equation

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

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