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

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.

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

Canadian Journal of Physics ◽

10.1139/cjp-2013-0670 ◽

2014 ◽

Vol 92 (10) ◽

pp. 1223-1231 ◽

Cited By ~ 11

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.

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

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633608004106 ◽

2008 ◽

Vol 07 (04) ◽

pp. 751-765 ◽

Cited By ~ 1

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.

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

Modern Applied Science ◽

10.5539/mas.v12n8p81 ◽

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.

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

Modern Applied Science ◽

10.5539/mas.v13n1p1 ◽

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.

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Theoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods

Journal of the Serbian Chemical Society ◽

10.2298/jsc130412044x ◽

2014 ◽

Vol 79 (2) ◽

pp. 167-173

Author(s):

Cui-Ping Xiao ◽

Wen-Zuo Li ◽

Qing-Zhong Li ◽

Jian-Bo Cheng

Keyword(s):

Ground State ◽

Basis Sets ◽

Complete Active Space ◽

Consistent Field ◽

Valence Electrons ◽

Self Consistent ◽

Self Consistent Field ◽

Multiconfigurational Methods ◽

First Time ◽

Atomic Natural Orbital

The nine-valence-electron HMgN- and HNMg- anions have been investigated for the first time theoretically using CASSCF (complete active space self-consistent field) and CASPT2 (multiconfiguration second-order perturbation theory) methods in conjunction with the contracted atomic natural orbital (ANO) basis sets. The structures of the low-lying electronic states of HMgN- and HNMg- were predicted. The possible unimolecular conversions between HMgN- and HNMg-were discussed. The calculated results indicated that the ground-state of HMgN-is linear, while the ground-state HNMg- is bent, which is in contradiction to Walsh?s rules predicting linear structures for the HXY systems containing 10 or less valence electrons.

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