Theoretical electronic structure of the NaBe molecule

Chmaisani, Wael; El-Kork, Nayla; Korek, Mahmoud

doi:10.1016/j.chemphys.2017.04.007

Cited by 12 publications

(8 citation statements)

References 50 publications

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“…For the study of the rovibrational problem there are many important theories and techniques in literature with computer programs as LEVEL [33][34][35][36] or the Duo program [37]. In order to obtain high order precision there is a need for large order centrifugal distortion constant as D v , H v , K Q v K [38][39][40][41][42][43][44]. By using the canonical function approach one can obtain these constants with the high values of vibrational levels even near dissociation by one single and simple routine.…”

Section: Dissociation Of Atomic Levels Be+hmentioning

confidence: 99%

Electronic structure with dipole moment calculations of the high-lying electronic states of BeH, MgH and SrH molecules

et al. 2018

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By using the complete active space self consistent field (CASSCF) with multi-reference configuration interaction MRCI+Q method including single and double excitations with Davidson correction, the 26, 27 and 25 low-lying doublet and quartet electronic states in the representation 2s+1 Λ (+/−) (without spin orbit interaction) of the molecules BeH, MgH and SrH have been investigated. The potential energy curves, the internuclear distance R e , the harmonic frequency ω e , the permanent dipole moment μ, the rotational constant B e and the electronic transition energy with respect to the ground state T e are calculated. Using the canonical approach the eigenvalue E v , the rotational constant B v and the abscissas of the turning points R min and R max have been calculated for the investigated electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement.

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Section: Dissociation Of Atomic Levels Be+hmentioning

confidence: 99%

Electronic structure with dipole moment calculations of the high-lying electronic states of BeH, MgH and SrH molecules

et al. 2018

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“…The canonical functions ( ) and ( ) are particular solutions of (17-0), because ( ) is expanded in polynomial [8];…”

Section: Methodsmentioning

confidence: 99%

“…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.…”

Section: Calculated Datamentioning

confidence: 99%

“…In this work, we present the canonical function method (superposition of difference equation) which is an advantageous technique with respect to other difference equation methods for solving the vibration-rotation eigenvalue problem [6]. Moreover, with this canonical approach with variable step [7], the large order of CDC and the calculation of the vibration-rotation energy levels, even near dissociation [8], for any potential energy curves (either RKR [9], ab initio [10][11][12], or empirical [13]) and for any electronic state can be done by one single and simple routine. A program is available for these calculations free of charge with the corresponding author, with applications on the six potential energy curves: Morse potential, Lenard Jones potential, RKR potential, ab initio potential, Simon-Parr-Finlin (Kratzer) potential, and Dunhum potential.…”

Section: Introductionmentioning

confidence: 99%

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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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“…For the bound states, the spectroscopic constants are determined. The ionicity − for X 3 Π and the three low-lying excited states 1 Σ + , 3 Σ + , and 1 Π are evaluated using the computed constants. The emission coefficients are calculated by examining the transition between (1) 3 Σ + and X 3 Π.…”

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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Theoretical electronic structure of the NaBe molecule

Cited by 12 publications

References 50 publications

Electronic structure with dipole moment calculations of the high-lying electronic states of BeH, MgH and SrH molecules

Electronic structure with dipole moment calculations of the high-lying electronic states of BeH, MgH and SrH molecules

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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