Potential curves and rovibrational energies for electronic states of the molecular ion KCs+

2002 ◽  
Vol 80 (9) ◽  
pp. 1025-1035 ◽  
Author(s):  
M Korek ◽  
A R Allouche ◽  
S N Abdul Al
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Electronic States ◽  
Oscillator Strengths ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Molecular Ion ◽  
Wide Range ◽  
Potential Curves

The KCs+ molecular ion potential curves are investigated over a wide range of internuclear distance for electronic states described in a 2Λ(+) representation (neglecting the spin-orbit effect) as well as in an Ω(+) representation (including the spin-orbit effect). This calculation has been done in a one active electron approach by using an ab initio method based on non-empirical pseudopotentials with core-valence effect taken into account through parameterized l-dependent polarization potentials. Gaussian basis sets have been used for both atoms, and spin-orbit effects have been taken into account through a semiempirical spin-orbit pseudopotential. The canonical functions approach is used to do a rovibrational study by calculating the eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constants Dv (up to 106 vibrational levels), and the spectroscopic constants are deduced for six bound states. The permanent and transition dipole moment functions have been derived for transitions between the bound states 2 Σ+ and 2Π as well as the oscillator strengths for the transitions v = 0, 10, 20, and Δ v = 0, 1, 2, ..., 6. To the best of our knowledge neither theoretical nor experimental data are available in the literature for the molecular ion KCs+. Extensive tables of Ev, Bv, Dv, and the energy values versus internuclear distance are displayed at the following address: http://hplasim2.univ-lyon1.fr/allouche/kcsplus.html. PACS Nos.: 33.15Dj, 33.20wr

Theoretical study with spin-orbit effects and electronic transition moment calculation of the ion NaCs+

2008 ◽  
Vol 86 (8) ◽  
pp. 1015-1022 ◽  
Author(s):  
M Korek ◽  
K Badreddine ◽  
A R Allouche
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Electronic States ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Electronic Transition Moment ◽  
Molecular Ion

A theoretical study was done of the electronic structure of the molecular ion NaCs+. The calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2∑+, 2Π, 2Δ, and Ω of the molecular ion NaCs+. The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement. PACS Nos.: 31.10.+z, 31.15.Ar, 31.50.Df, 33.15.Mt

Theoretical study with rovibrational and electronic transitionmoment calculation of the ion LiCs+

2006 ◽  
Vol 84 (11) ◽  
pp. 959-971 ◽  
Author(s):  
M Korek ◽  
A M Moghrabi ◽  
A R Allouche ◽  
M Aubert Frécon
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Dipole Moments ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Vibrational Levels ◽  
Moment Functions ◽  
Dependent Polarization

For the molecular ion LiCs+ the potential energy are calculated for the 39 lowest molecular states of symmetries 2Σ+, 2Π, 2Δ, and Ω = 1/2, 3/2, 5/2. Using an ab initio method, the calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potentials. Gaussian basis sets are used for both atoms and spin-orbit effects are taken into account. The spectroscopic constants for 20 states are calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance r. Through the canonical functions approach, the eigenvalue Ev, the abscissas of the corresponding turning points (rmin and rmax), and the rotational constants Bv are calculated for up to 44 vibrational levels for four bound states. Using the same approach the dipole moment functions, the corresponding matrix elements, and the transition dipole moments are calculated for the bound states (1)2Σ+, (2)2Σ+, and (1)2Π. The comparison of the present results with those available in literature for the ground state shows a very good agreement. Extensive tables of energy values versus internuclear distance are displayed at the following address: http://lasim.univ-lyon1.fr/allouche/licsso.html.PACS Nos.: 31.15.Ar, 31.25.–v, 31.25.Nj

Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules

2000 ◽  
Vol 78 (11) ◽  
pp. 977-988 ◽  
Author(s):  
M Korek ◽  
A R Allouche ◽  
K Fakhreddine ◽  
A Chaalan
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Spectroscopic Constants ◽  
Ab Initio Method ◽  
Regular Shape ◽  
Wide Range ◽  
Dependent Polarization ◽  
Configuration Interaction Calculations ◽  
Valence Configuration

The potential energy has been calculated over a wide range of internuclear distance for 28 lowest molecular states of LiCs, 32 lowest states of NaCs, and 30 lowest states of KCs molecules. This calculation is done by using an ab initio method based on nonempirical pseudopotentials, parameterized l-dependent polarization potentials, and full valence configuration interaction calculations. Extensive tables of energy values versus internuclear distance are displayed at the following address http://hplasim2.univ-lyon1.fr/allouche. Molecular spectroscopic constants have been derived for the bound states with regular shape. PACS Nos.: 31.15Ar, 31.25-u

Theoretical calculation of the electronic states with spin–orbit effects of the molecule LiCs

2009 ◽  
Vol 87 (10) ◽  
pp. 1079-1088 ◽  
Author(s):  
N. Elkork ◽  
D. Houalla ◽  
M. Korek
Keyword(s):  
Electronic States ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Semi Empirical ◽  
First Time ◽  
Pseudo Potential

The potential energy curves of the molecule LiCs have been calculated for the 55 low-lying electronic states in the Ω-representation. Using an ab initio method the calculation is based on a nonempirical pseudo-potential in the interval 3.0ao≤ R ≤ 40.0ao of the internuclear distance. The spin–orbit effects have been taken into account through a semi-empirical spin–orbit pseudo-potential added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The spectroscopic constants have been calculated for 39 states and the components of the spin–orbit splitting have been identified for the states (2, 5)3Π and (1)3Δ. The comparison of the present results with those available in literature shows good agreement, while the other results, to the best of our knowledge, are given here for the first time.

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.

Ab initio calculations of the XI molecules (X = Li, Na, K, Rb) with the ionicity and laser cooling analysis

2020 ◽  
Vol 98 (1) ◽  
pp. 45-56 ◽  
Author(s):  
Israa Zeid ◽  
Rania Al Abdallah ◽  
Nayla El-Kork ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Laser Cooling ◽  
Ground State ◽  
Bound States ◽  
Electronic States ◽  
Spectroscopic Constants ◽  
Ionic Character ◽  
Canonical Function ◽  
Dissociation Energies

For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1Λ(+/−). The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energies De have been computed for the bound states. Additionally, the percentage ionic character fionic around the equilibrium position of the ground state and the (2)1Σ+ state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated.

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.

All-electron relativistic spin–orbit multireference computation to elucidate the ground state of CeH

2020 ◽  
Vol 22 (46) ◽  
pp. 27157-27162
Author(s):  
Yusuke Kondo ◽  
Yuri Goto ◽  
Masato Kobayashi ◽  
Tomoko Akama ◽  
Takeshi Noro ◽  
...  
Keyword(s):  
Diatomic Molecule ◽  
Ground State ◽  
Electronic States ◽  
Basis Sets ◽  
Spin Orbit ◽  
Relativistic Spin

The all-electron relativistic spin–orbit multiconfiguration/multireference computations with the Sapporo basis sets were carried out to elucidate the characters of the low-lying quasi-degenerate electronic states for the CeH diatomic molecule.

scholarly journals Computational Characterization of Astrophysical Species: The Case of Noble Gas Hydride Cations

2021 ◽  
Vol 9 ◽  
Author(s):  
María Judit Montes de Oca-Estévez ◽  
Rita Prosmiti
Keyword(s):  
Spectroscopic Data ◽  
Noble Gas ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Computational Studies ◽  
Future Studies ◽  
Wide Range ◽  
Vibrational Levels ◽  
High Level

Theoretical–computational studies together with recent astronomical observations have shown that under extreme conditions in the interstellar medium (ISM), complexes of noble gases may be formed. Such observations have generated a wide range of possibilities. In order to identify new species containing such atoms, the present study gathers spectroscopic data for noble gas hydride cations, NgH+ (Ng = He, Ne, Ar) from high-level ab initio quantum chemistry computations, aiming to contribute in understanding the chemical bonding and electron sharing in these systems. The interaction potentials are obtained from CCSD(T)/CBS and MRCI+Q calculations using large basis sets, and then employed to compute vibrational levels and molecular spectroscopic constants for all known stable isotopologues of ground state NgH+ cations. Comparisons with previously reported values available are discussed, indicating that the present data could serve as a benchmark for future studies on these systems and on higher-order cationic noble gas hydrides of astrophysical interest.

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