Ab initio calculation of the low-lying electronic states of the ZrN molecule

2012 ◽  
Vol 90 (7) ◽  
pp. 631-639 ◽  
Author(s):  
A. Farhat ◽  
M. Korek ◽  
M.A.L. Marques ◽  
S.N. Abdul-Al
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Electronic States ◽  
Electronic Energy ◽  
Zirconium Nitride ◽  
Harmonic Frequency ◽  
Complete Active Space ◽  
Self Consistent Field ◽  
First Time ◽  
Good Agreement

An ab initio calculation of the low-lying electronic states of zirconium nitride (ZrN) were performed by using a complete active space self-consistent field with multireference single and double excitation configuration interaction (MRSDCI). The potential energy curves of 21 low-lying electronic states of the ZrN molecule with different spin and spatial symmetries, in the representation 2s+1Λ(+/−) and below 30 000 cm–1, were identified. The harmonic frequency (ωe), the equilibrium internuclear distance (Re), the rotational constants (Be), the electronic energy with respect to the ground state (Te), and the permanent dipole moment (µ) were calculated for the considered electronic states. The comparison of these values with those available in the literature shows a very good agreement with either theoretical or experimental data. Fifteen new electronic states were studied here for the first time.

Theoretical calculation of the low-lying doublet electronic states of the SrF molecule

2014 ◽  
Vol 92 (10) ◽  
pp. 1223-1231 ◽  
Author(s):  
F. Jardali ◽  
M. Korek ◽  
G. Younes
Keyword(s):  
Electronic States ◽  
Electronic Energy ◽  
Harmonic Frequency ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Schrödinger Perturbation ◽  
First Time ◽  
Good Agreement

The potential energy curves of the low-lying doublet electronic states in the representation 2s+1Λ(+/−) of the SrF molecule have been investigated by using the complete active space self-consistent field with multireference configuration interaction and multireference Rayleigh–Schrödinger perturbation theory methods. The harmonic frequency, ωe; the internuclear distance, Re; the dipole moment; and the electronic energy with respect to the ground state, Te, have been calculated for the considered electronic states. The eigenvalues, Ev; the rotational constants, Bv; and the abscissas of the turning points, Rmin and Rmax, have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Nine new electronic states have been investigated here for the first time.

THEORETICAL CALCULATION OF THE LOW-LYING ELECTRONIC STATES OF THE MOLECULE YS

2010 ◽  
Vol 09 (04) ◽  
pp. 757-765 ◽  
Author(s):  
M. KOREK ◽  
A. FARHAT ◽  
S. N. ABDUL-AL
Keyword(s):  
Electronic States ◽  
Electronic Energy ◽  
Basis Sets ◽  
Harmonic Frequency ◽  
Gaussian Basis Sets ◽  
Complete Active Space ◽  
Self Consistent Field ◽  
First Time ◽  
Configuration Interaction Calculations ◽  
Good Agreement

The potential energy curves have been investigated for the 25 lowest electronic states in the 2s+1Λ(±) representation of the molecule YS via complete active space self-consistent field. Multireference configuration interaction calculations (single- and double excitations with Davidson corrections) were performed by using Gaussian basis sets for the two considered atoms. The harmonic frequency ωe, the internuclear distance re, and the electronic energy with respect to the ground state Te have been calculated for 25 electronic states where 21 states have been studied for the first time. The comparison of these values to the theoretical and experimental results available in the literature shows a very good agreement.

scholarly journals Dipole Moment and Electronic Structure Calculations of the Electronic States of the Molecule SiC below 97000cm-1

2016 ◽  
Vol 10 (11) ◽  
pp. 192 ◽  
Author(s):  
Karam Hamdan ◽  
Ghassan Younes ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Excited Electronic State ◽  
Electronic States ◽  
Theoretical Data ◽  
Electronic Energy ◽  
Complete Active Space ◽  
Self Consistent Field ◽  
Experimental Works ◽  
First Time ◽  
Good Agreement

Beside its importance in the astrophysics, the silicon carbide has a great importance in the industry of semiconductors and ceramics. Because of the absence of theoretical data, extensive ab initio calculations of dipole moment and higher excited electronic state have been done for this molecule. These calculations have been performed by using the Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction MRCI+Q (singly and doubly excitation with Davidson corrections). The potential energy and the dipole moment curves for the 47 low-lying singlet, triplet and quintet electronic states in the representation 2s+1Λ(+/-) of the molecule SiC have been calculated. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been obtained for these electronic states. The comparison between the values of the present work and those available in the literature, for several electronic states, shows a good agreement. In the present work thirteen new electronic states have been investigated here for the first time. These new results may leads to more investigation of new experimental works on this molecule.

scholarly journals Dipole Moment and Electronic Structure Calculations of the Electronic States of the molecular ion SiN+

2016 ◽  
Vol 8 (4) ◽  
pp. 1
Author(s):  
Karam Hamdan ◽  
Ghassan Younes ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Electronic States ◽  
Electronic Energy ◽  
Permanent Dipole Moment ◽  
Molecular Ion ◽  
Complete Active Space ◽  
Self Consistent Field ◽  
First Time ◽  
Structure Calculations ◽  
Good Agreement

<p class="1Body">A theoretical investigation of the lowest electronic states of the molecular ion SiN<sup>+</sup> has been performed via Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction MRCI+Q (single and double excitations with Davidson correction) calculations. The potential energy curves of the low-lying 37 electronic states in the representation <sup>2s+1</sup>Λ<sup>(+/-)</sup>, up to 140000 cm<sup>-1 , </sup>have been investigated. The permanent dipole moment, the harmonic frequency ω<sub>e</sub>, the equilibrium internuclear distance R<sub>e</sub>, the rotational constants B<sub>e</sub> and the electronic energy with respect to the ground state T<sub>e</sub> have been calculated for these electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. The permanent dipole moment, of the investigated 37 electronic states, have been calculated in the present work for the first time along with the investigation of nine new electronic states that have not been observed yet.</p>

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.

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.

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

2017 ◽  
Vol 11 (6) ◽  
pp. 90
Author(s):  
Boushra El Rafei ◽  
Sahar Kontar ◽  
Ghassan Younes ◽  
Mahmoud Korek
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Internuclear Distance ◽  
Electronic States ◽  
Electronic Energy ◽  
Limited Data ◽  
Complete Active Space ◽  
Self Consistent Field ◽  
First Time ◽  
Franck Condon

The electronic structure of the molecule BeCl have been investigated by using the Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction MRCI+Q (singly and doubly excitation with Davidson corrections). The potential energy curves, in terms of the internuclear distance R, have been calculated for 13 doublet and 14 quartet electronic states in the representation 2s+1Λ(+/-) of the molecule BeCl. The internuclear distance at equilibrium Re, the electronic energy with respect to the ground state Te, the harmonic frequency we, the rotational constants Be and the permanent dipole moment have been calculated for the bound electronic states. The Franck-Condon factor is calculated for the electronic transition between the two electronic states X2S+-(1)2P. Since there is limited data are published in literature, twenty-two new electronic states have been investigated here for the first time for the molecule BeCl. The comparison between our calculated values and those available in the literature shows a very good good agreement.

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

2017 ◽  
Vol 11 (9) ◽  
pp. 14
Author(s):  
Abeer Youssef ◽  
Ghassan Younes ◽  
Mahmoud Korek
Keyword(s):  
Zinc Selenide ◽  
Dipole Moments ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
Electronic Energy ◽  
Individual Molecule ◽  
Harmonic Frequency ◽  
First Time ◽  
Structure Calculations ◽  
Good Agreement

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+1Λ± representation in this paper. The potential energy curves, the harmonic frequency ɷe, the electronic energy Te, the static dipole moment and the internuclear distance re 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.

The Low-Lying Excited Electronic States of an Alkali-Earth Compounds

2011 ◽  
Vol 324 ◽  
pp. 282-285 ◽  
Author(s):  
Mahmoud Korek ◽  
Hadeel Razzouk ◽  
Rasha Abou Arkoub ◽  
Sara El Atwani
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Alkaline Earth ◽  
Electronic States ◽  
Rotational Constant ◽  
Electronic Energy ◽  
Excited Electronic States ◽  
Harmonic Frequency ◽  
Good Agreement

Since there is lack in the excited electronic states of alkaline earth compound, candidate for ultracold investigation, and by using an ab initio calculation the potential energy curves have been obtained for the lowest electronic states in the2s+1Λ(±)representation below 53000 cm-1along with the harmonic frequency we, the internuclear distance re, the rotational constant Be, and the electronic energy with respect to the ground state Te. The comparison of these values to the theoretical and experimental results available in the literature shows a good agreement

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