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

2017 ◽  
Vol 95 (1) ◽  
pp. 22-27 ◽  
Author(s):  
Soumaya Elmoussaoui ◽  
Nayla El-Kork ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Bound States ◽  
Radiative Lifetime ◽  
Electronic States ◽  
Rotational Constant ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Complete Active Space ◽  
Self Consistent Field

Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) of the zinc monofluoride molecule are investigated using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction (MRCI) method including single and double excitations with the Davidson correction (+Q). The internuclear distance Re, the harmonic frequency ωe, the static and transition dipole moment μ, the rotational constant Be, and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A21 and induced emission [Formula: see text] coefficients, as well as the spontaneous radiative lifetime τspon, emission wavelength λ21, and oscillator strength f21. The ground state ionicity qionicity and equilibrium dissociation energy DE,e are also computed. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Twenty-three new electronic states have been studied in the present work for the first time.

scholarly journals Electronic structure with dipole moment and rovibrational calculations of the MgLi and MgNa molecules

2019 ◽  
Vol 97 (2) ◽  
pp. 133-144 ◽  
Author(s):  
Dunia Houalla ◽  
Sahar Kassem ◽  
Wael Chmaisani ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Radiative Decay ◽  
Radiative Lifetime ◽  
Line Strength ◽  
Electronic States ◽  
Transition Dipole Moment ◽  
Spectroscopic Constants ◽  
Transition Dipole ◽  
Complete Active Space ◽  
Vibrational Constants

We investigate an orderly study of the adiabatic potential energy curves for 29 and 30 low-lying 2s+1Λ+/− electronic states of the molecules MgLi and MgNa, respectively. The calculation has been done by using the complete active space self-consistent field followed by multi-reference configuration interaction with Davidson correction. For the investigated electronic states, the static and transition dipole moment curves are calculated along with the Einstein coefficients, the emission oscillator strength, the spontaneous radiative lifetime, the line strength, the classical radiative decay rate of the single-electron oscillator, the spectroscopic constants (Te, ωe, ωexe, Be, Re), and the equilibrium dissociation energy De. By means of the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated for the considered electronic states up to the vibrational level v = 79. The Franck–Condon factors have been calculated and plotted for the transition between the low-lying electronic states of the two considered molecules. A good agreement is revealed between our calculated values and those available in the literature. Fifty new electronic states are investigated in the present work for the first time.

scholarly journals Theoretical Investigation of the Electronic Structure of the Strontium Mono-Sulfide Molecule SrS Using the ab initio Calculation Method

2018 ◽  
Vol 12 (8) ◽  
pp. 81
Author(s):  
Hanan Hijazi ◽  
Mahmoud Korek
Keyword(s):  
Ab Initio ◽  
Internuclear Distance ◽  
Ground State ◽  
Dipole Moments ◽  
Electronic States ◽  
Rotational Constant ◽  
Electronic Energy ◽  
Spectroscopic Constants ◽  
Complete Active Space ◽  
Self Consistent Field

AbstractThe ground state and 23 other low-lying singlet and triplet electronic states of the strontium mono-sulfide molecule SrS, in the 2s+1Λ± representation, have been examined by ab initio calculations using the computational chemistry software MOLPRO and the graphical user interface GABEDIT. The potential energy curves, in terms of the internuclear distance R, resulted from the complete active space self-consistent field (CASSCF) and multi-reference doubly and singly configuration interaction (MRDSCI) with Davidson correction (+Q) calculations. The permanent dipole moments (μ) and the spectroscopic constants (Te: the electronic energy with respect to the ground state, ωe: the harmonic frequency, Re: the equilibrium internuclear distance, Be: the rotational constant, De: the equilibrium dissociation energy) have been investigated. The results of this work are in good agreement with the results available in literature. Moreover, for the first time, it was possible to study 20 new singlet and triplet electronic states of SrS molecule.

scholarly journals Electronic Structure and Dipole Moment Calculations of the Electronic States of the Molecule ZnS

2018 ◽  
Vol 12 (3) ◽  
pp. 132
Author(s):  
Abeer Youssef ◽  
Ghassan Younes ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Dipole Moments ◽  
Electronic States ◽  
Rotational Constant ◽  
Electronic Energy ◽  
Complete Active Space ◽  
Accurate Picture ◽  
Self Consistent Field ◽  
Highly Correlated ◽  
First Time

In this study, the low lying electronic states and spectroscopy of diatomic molecule ZnS in addition to its dipole moments have been investigated by performing highly correlated ab initio calculations, the Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI+Q) for an accurate picture for these states. The proposed study includes information about the potential energy curves of the lowest 12 singlet and 9 triplet electronic states of the molecule ZnS, in the representation 2s+1Λ(+/-). Nine of these states have been studied here for the first time. The harmonic frequency we, the internuclear distance re, the electronic energy with respect to the ground state Te, the rotational constant Be, and the permanent dipole moment μ have been calculated, compared and compiled with the available existing data to illustrate the electronic characteristics. The comparison of these values reveals a very good agreement.

Electronic transition dipole moment and radiative lifetime calculations of lithium dimer ion-pair states

2019 ◽  
Vol 355 ◽  
pp. 1-7 ◽  
Author(s):  
Aydin Sanli ◽  
Xinhua Pan ◽  
David S. Beecher ◽  
Sylvie Magnier ◽  
A. Marjatta Lyyra ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Electronic Transition ◽  
Radiative Lifetime ◽  
Transition Dipole Moment ◽  
Ion Pair ◽  
Transition Dipole ◽  
Lithium Dimer

Theoretical electronic investigation of the low-lying electronic states of the LuF molecule

2009 ◽  
Vol 87 (11) ◽  
pp. 1163-1169 ◽  
Author(s):  
Y. Hamade ◽  
F. Taher ◽  
M. Choueib ◽  
Y. Monteil
Keyword(s):  
Ground State ◽  
Electronic States ◽  
Electronic Energy ◽  
Wave Number ◽  
Spectroscopic Constants ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Calculated Potential Energy

The theoretical electronic structure of the LuF molecule is investigated, using the Complete Active-Space Self-Consistent Field CASSCF and the MultiReference Configuration Interaction MRCI methods. These methods are performed for 26 electronic states in the representation 2s+1Λ(+/−), neglecting spin–orbit effects. Spectroscopic constants including the harmonic vibrational wave number ωe (cm–1), the relative electronic energy Te (cm–1) referred to the ground state and the equilibrium internuclear distance Re (Å) are predicted for all the singlet and triplet electronic states situated below 50 000 cm–1. Calculated potential energy curves are also reported.

GEOMETRIES AND ENERGY SEPARATIONS OF ELECTRONIC STATES OF In3N, InN3, AND THEIR IONS

2008 ◽  
Vol 07 (04) ◽  
pp. 751-765 ◽  
Author(s):  
ZHIJI CAO ◽  
KRISHNAN BALASUBRAMANIAN
Keyword(s):  
Ground State ◽  
Electronic States ◽  
Closed Shell ◽  
Spectroscopic Properties ◽  
Electron Affinities ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Equilibrium Geometries

Spectroscopic properties of the low-lying electronic states of In 3 N , InN 3, and their ions are computed by the complete active-space self-consistent field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. Our results predict that the spectra of In 3 N / InN 3 are substantially different from those of Ga 3 As / GaAs 3 and Al 3 P / AlP 3 tetramers. The ground state of In 3 N is a closed-shell 1 A ′1 state with a planar D 3h symmetry, whereas the ground state of InN 3 is a 1Σ+ state of linear In – N – N – N structure. The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic ionization potentials, electron affinities, and other properties are discussed.

scholarly journals Applying ab initio Calculations to Theoretically Investigate the Electronic Structure of the Calcium Sulfide Molecule CaS

2018 ◽  
Vol 13 (1) ◽  
pp. 1
Author(s):  
Hanan Hijazi ◽  
Mahmoud Korek
Keyword(s):  
Ab Initio ◽  
Internuclear Distance ◽  
Ground State ◽  
Dipole Moments ◽  
Electronic States ◽  
Rotational Constant ◽  
Electronic Energy ◽  
Spectroscopic Constants ◽  
Calcium Sulfide ◽  
Complete Active Space

Using the graphical user interface GABEDIT and the computational chemistry software MOLPRO, the ab initio calculation method has been applied to explore 25 low-lying singlet and triplet electronic states, including the X1Σ+ ground state, of the calcium sulfide molecule CaS in the 2s+1Λ± representation. The multi-reference configuration interaction with Davidson correction (MRCI+Q) and the complete active space self-consistent field (CASSCF) calculations were performed to obtain the potential energy curves in terms of the internuclear distance R. The permanent dipole moments μe of these low-lying electronic states of CaS have been investigated, in addition to the corresponding spectroscopic constants (including the electronic energy with respect to the ground state Te, the equilibrium internuclear distance Re, the harmonic vibrational frequency ωe, the rotational constant Be, and the equilibrium dissociation energy De). In the present work, 19 new singlet and triplet CaS electronic states were investigated for the first time. In addition, it is noticeable that the current results and those already available in literature are in good agreement.

Theoretical calculation of the low-lying quartet states of the CrF molecule

2011 ◽  
Vol 89 (10) ◽  
pp. 1304-1311 ◽  
Author(s):  
A. Hamdan ◽  
M. Korek
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ground State ◽  
Electronic States ◽  
Rotational Constant ◽  
Electronic Energy ◽  
Harmonic Frequency ◽  
First Time ◽  
Theoretical Results ◽  
Good Agreement

The potential energy curves have been investigated for the 11 lowest quartet electronic states in the 2s+1Λ± representation below 28 000 cm–1 of the molecule CrF via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Eight electronic states have been studied theoretically for the first time. The harmonic frequency ωe, the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv, and the abscissas of the turning points rmin and rmax have been calculated for electronic states up to the vibrational level v = 38. The comparison of these values to the theoretical results available in the literature shows a very good agreement.

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