Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

2015 ◽  
Vol 1068 ◽  
pp. 42-46 ◽  
Author(s):  
Soumaya Elmoussaoui ◽  
Mahmoud Korek
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Electronic States

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 Electronic structure with dipole moment calculations of the high-lying electronic states of BeH, MgH and SrH molecules

2018 ◽  
Vol 2 (5) ◽  
pp. 055030 ◽  
Author(s):  
Nayla El-Kork ◽  
Israa zeid ◽  
Hadeel Al Razzouk ◽  
Sara Atwani ◽  
Racha Abou arkoub ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Electronic States

SPACE-CHARGE SPECTROSCOPY OF ELECTRONIC STATES IN Ge/Si QUANTUM DOTS WITH TYPE-II BAND ALIGNMENT

2007 ◽  
Vol 06 (05) ◽  
pp. 353-356
Author(s):  
A. I. YAKIMOV ◽  
A. V. DVURECHENSKII ◽  
A. I. NIKIFOROV ◽  
A. A. BLOSHKIN
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Binding Energy ◽  
Space Charge ◽  
Tensile Strain ◽  
Electronic States ◽  
Band Alignment ◽  
Type Ii ◽  
Electron Confinement ◽  
Si Quantum Dots

Space-charge spectroscopy was employed to study electronic structure in a stack of four layers of Ge quantum dots coherently embedded in an n-type Si (001) matrix. Evidence for an electron confinement in the vicinity of Ge dots was found. From the frequency-dependent measurements the electron binding energy was determined to be ~50 meV, which is consistent with the results of numerical analysis. The data are explained by a modification of the conduction band alignment induced by inhomogeneous tensile strain in Si around the buried Ge dots.

scholarly journals Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaBr Molecule

2014 ◽  
Vol 6 (2) ◽  
Author(s):  
H. Jawhari ◽  
M. Korek ◽  
R. Awad ◽  
M. R. Sakr
Keyword(s):  
Electronic Structure ◽  
Electronic States

scholarly journals Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

2020 ◽  
Author(s):  
Bowen Han ◽  
Christine Isborn ◽  
Liang Shi
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Charge Transfer ◽  
Liquid Water ◽  
Quantum Chemical ◽  
Water Dimer ◽  
Atomic Charges ◽  
Molecular Dipole ◽  
Molecular Dipole Moment ◽  
Partial Atomic Charges

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution and the resulting intermolecular electrostatic interactions in liquid water. Many charge models exist and it is unclear which model provides the best assignment of partial atomic charges in response to the local molecular environment. In this work, we systematically scrutinize various electronic structure methods and charge models (Mulliken, Natural Population Analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader) by evaluating their performance in predicting the dipole moments of isolated water, water clusters, and liquid water as well as charge transfer in the water dimer and liquid water. Although none of the seven charge models is capable of fully capturing the dipole moment increase from isolated water (1.85 D) to liquid water (about 2.9 D), the Iterative Hirshfeld method performs best for liquid water, reproducing its experimental average molecular dipole moment, yielding a reasonable amount of intermolecular charge transfer, and showing modest sensitivity to the local water environment. The performance of the charge model is dependent on the choice of the density functional and the quantum treatment of the environment. The computed molecular dipole moment of water generally increases with the percentage of the exact Hartree-Fock exchange in the functional, whereas the amount of charge transfer between molecules decreases. For liquid water, including two full solvation shells of surrounding water molecules (within about 5.5 A of the central water) in the quantum-chemical calculation converges the charges of the central water molecule. Our final pragmatic quantum-chemical charge assigning protocol for liquid water is the Iterative Hirshfeld method with M06-HF/aug-cc-pVDZ and a quantum region cutoff radius of 5.5 A.<br>

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