Highly accurate diatomic centrifugal distortion constants for high orders and high levels

Korek, Mahmoud; Kobeissi, Hafez

doi:10.1002/jcc.540130909

Cited by 68 publications

(40 citation statements)

References 21 publications

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“…By using the canonical functions approach (Kobeissi et al, 1989;Korek et al, 1992;Korek et al, 1999), the eigenvalue E v , the rotational constant B v , the centrifugal distortion constant D v , and the abscissas of the turning point R min and R max have been calculated for the investigated electronic states. Table 3 displays these results for the ground state up to v=101 as a sample (the data for the other states are available with authors).…”

Section: Resultsmentioning

confidence: 99%

Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

Jawhari¹,

Korek²,

Awad³

et al. 2014

APR

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The potential energy curves of 10 doublet and 5 quartet low-lying electronic states of CaCl molecule have been investigated by using the Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (MRCI) using effective core potential for both atoms. Based on the investigated PECs, the harmonic frequency ω e , the internuclear distance R e , the dipole moment, and the electronic energy with respect to the ground state T e have been calculated for the considered electronic states. A rovibrational study has been performed with the calculation of the eigenvalue E v , the rotational constant B v and the abscissas of the turning points R min and R max . The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Nine new excited electronic states have been investigated here for the first time.

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Section: Resultsmentioning

confidence: 99%

Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

Jawhari¹,

Korek²,

Awad³

et al. 2014

APR

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“…(5) is called the rotational Schrö dinger equation [13] for n Ն 1. From (4) and (5), one can find that the rotational constant and the centrifugal distortion constants are given by [14,15]:…”

Section: Summary Of the Theorymentioning

confidence: 99%

Electronic transition moment with spin‐orbit coupling of the molecular ion KRb⁺

Korek

Younes

2004

Int J of Quantum Chemistry

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By using the electronic wave functions obtained from an ab initio calculation, including the spin-orbit coupling, the electronic transition moments have been investigated for two bound states of symmetry ⍀ ϭ 1/2 and ⍀ ϭ 3/2 of the molecular ion KRb ϩ . Based on a canonical functions approach for the determination of the vibrational wave functions, the matrix elements have been calculated for the bound states considered for v ϭ 0, 10, 20 with vЈ-v ϭ 0, 1, 2, . . . ,6; by using the same canonical approach, the eigenvalues and abscissas of the corresponding turning points (r min and r max ) have been investigated for these states that obtained from a theoretical ab initio calculation up to v ϭ 105.

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“…The vibrational intervals in diatomic molecules are of interest in the context of such an enhancement. Within the Born-Oppenheimer approximation, the radial Schrödinger equation can be replaced, by using the canonical functions approach (Kobeissi, Korek, & Dagher 1989), and (Korek 1999) where the eigenvalues Ev, the rotational constants Bv, and the centrifugal distortion constants Dv have been calculated for the electronic state (1)…”

Section: Static Dipole Momentmentioning

confidence: 99%

Static Dipole Moments and Electronic Structure Calculations of the Low-Lying Electronic States of the Molecule Zinc Selinum ZnSe

Youssef¹,

Younes²,

Korek³

2017

MAS

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Zinc selenide is a compound that has many applications in optoelectrical systems. An understanding of its properties as an individual molecule can be of great help for its use at the nanoscale. Correspondingly, twenty two lowest electronic states of ZnSe have been studied in the 2s+1 Λ ± representation in this paper. The potential energy curves, the harmonic frequency ω e , the electronic energy T e , the static dipole moment and the internuclear distance r e have been investigated. These calculations have been performed by using the multi-reference configuration interaction (MRCI+Q) method with Davidson correction. A very good agreement is obtained by comparing the present results with those available in literature. New electronic states have studied in the present work for the first time.

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Highly accurate diatomic centrifugal distortion constants for high orders and high levels

Cited by 68 publications

References 21 publications

Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

Electronic transition moment with spin‐orbit coupling of the molecular ion KRb⁺

Static Dipole Moments and Electronic Structure Calculations of the Low-Lying Electronic States of the Molecule Zinc Selinum ZnSe

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Highly accurate diatomic centrifugal distortion constants for high orders and high levels

Cited by 68 publications

References 21 publications

Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

Electronic transition moment with spin‐orbit coupling of the molecular ion KRb+

Static Dipole Moments and Electronic Structure Calculations of the Low-Lying Electronic States of the Molecule Zinc Selinum ZnSe

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Product

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Electronic transition moment with spin‐orbit coupling of the molecular ion KRb⁺