Oscillator strengths and lifetimes for Cu I

2015 ◽  
Vol 93 (10) ◽  
pp. 1015-1023 ◽  
Author(s):  
Gültekin Çelik ◽  
Şule Ateş ◽  
Elmas Erol
Keyword(s):  
Fine Structure ◽  
Potential Model ◽  
Theoretical Calculations ◽  
Oscillator Strengths ◽  
Coupling Scheme ◽  
Experimental Measurements ◽  
Orbital Theory ◽  
Dipole Oscillator ◽  
First Time ◽  
Bound Electron

Electric dipole oscillator strengths and lifetimes for Cu I have been calculated within the weakest bound electron potential model theory and the quantum defect orbital theory under the assumption of the LS coupling scheme. In the calculations, many transition arrays including both multiplet and fine-structure transitions are considered. The present results are consistent with earlier theoretical calculations and experimental measurements. Some of these results are reported for the first time.

Lifetimes for singly ionized nitrogen

2014 ◽  
Vol 92 (1) ◽  
pp. 82-85 ◽  
Author(s):  
Murat Yıldız ◽  
Yasin Gökçe
Keyword(s):  
Model Theory ◽  
Potential Model ◽  
Wave Functions ◽  
Quantum Defect ◽  
Orbital Theory ◽  
Expectation Values ◽  
Hartree Fock ◽  
First Time ◽  
Bound Electron

The lifetimes of some excited levels for singly ionized nitrogen are calculated by using the weakest bound electron potential model theory and quantum defect orbital theory. We determined expectation values of radii using numerical nonrelativistic Hartree–Fock wave functions. The necessary energy values have been taken from NIST. The present results have been compared with previous calculations and experiments. Most of the lifetime results are presented for the first time in the present work. For N II, because there are few lifetime results available in the literature, the present study compared to existing investigations, provides detailed results for the lifetimes of several of the excited 2s22pns, 2s22pnp, and 2s22pd → 2s22p2 where, n = 3–6 for the ns series, n = 3–5 for the nd series and n = 3–4 for the np series.

Oscillator strengths and transition probabilities for singly ionized terbium

2014 ◽  
Vol 92 (9) ◽  
pp. 1043-1046 ◽  
Author(s):  
Şule Ateş ◽  
Yasin Gökçe ◽  
Gültekin Çelik ◽  
Murat Yıldız
Keyword(s):  
Transition Probabilities ◽  
Energy Levels ◽  
Electric Dipole Transition ◽  
Oscillator Strengths ◽  
Coupling Scheme ◽  
Heavy Atoms ◽  
Wbepm Theory ◽  
First Time ◽  
Bound Electron ◽  
Good Agreement

Electric dipole transition probabilities and oscillator strengths for singly ionized terbium (Tb II) have been calculated with the weakest bound electron potential model (WBEPM) theory using experimental energy levels and theoretical expectation values of orbital radii corresponding to those energy levels under the assumption of the Jj coupling scheme. The transition probabilities and the oscillator strengths calculated have been compared with available data in the literature. A good agreement has been obtained. In this work, the WBEPM theory has been applied to heavy atoms, such as Tb II, for the first time.

Transition probabilities of neutral scandium

2014 ◽  
Vol 92 (11) ◽  
pp. 1425-1429 ◽  
Author(s):  
İ.K. Öztürk ◽  
G. Çelik ◽  
Y. Gökçe ◽  
B. Atalay ◽  
F. Güzelçimen ◽  
...  
Keyword(s):  
Fine Structure ◽  
Electric Dipole ◽  
Parametric Analysis ◽  
Transition Probabilities ◽  
Electric Dipole Transition ◽  
Dipole Transition ◽  
Quantum Defect ◽  
Oscillator Strengths ◽  
Orbital Theory ◽  
First Time

The electric dipole transition probabilities and the oscillator strengths of neutral scandium have been calculated using the quantum defect orbital theory and the Cowan code for the 3d4s2–3d4s4p, 3d24s–3d24p, and 3d4s2–4s24p transitions. In addition, a parametric analysis of the fine structure for the 3d4s2configuration of even parity is performed using Cowan code. The transition probabilities and the oscillator strengths obtained in this work are mostly in agreement with the data obtained from different theoretical works given in the literature. Moreover, transition probabilities for 24 levels of neutral scandium are given for the first time.

Rydberg energy levels and quantum defects of B II, Ge II, Si II of subgroups III and IV

2020 ◽  
Vol 98 (3) ◽  
pp. 274-286
Author(s):  
Ejaz Ahmed ◽  
Salman Raza ◽  
M. Noman Hameed ◽  
Muhammad Farooq ◽  
Jehan Akbar
Keyword(s):  
Model Theory ◽  
Good Accuracy ◽  
Potential Model ◽  
Energy Levels ◽  
Rydberg States ◽  
Theoretical Computation ◽  
Quantum Defects ◽  
First Time ◽  
Bound Electron

Theoretical computations of Rydberg energy levels series and atomic lifetimes for singly ionized boron (B II), silicon (Si II), and germanium (Ge II) have been performed. In the theoretical computation weakest bound electron potential model theory (WBEPMT) is employed. Regularities of changes in quantum defects for the following Rydberg states series: 2sns (1S0), 2snp ([Formula: see text]), 2snf ([Formula: see text], [Formula: see text], [Formula: see text]), 2snf ([Formula: see text]) of B II; 3s2ns (2S1/2), 3s2nd (2D3/2,5/2), 3s2nf ([Formula: see text]), 3s2ng (2G7/2,9/2) of Si II; and 4s2nf ([Formula: see text]), 4s2nf ([Formula: see text]), 4s2ng (2G7/2,9/2) of Ge II, up to n = 50 are presented. The atomic lifetimes of the following series: 1s22sns (1S0), 1s22snp ([Formula: see text]), 1s22snd (1D2) of B II; 3s2ns (2S1/2), 3s2nf ([Formula: see text]) of Si II; and 4s2ns (2S1/2) of Ge II are predicted with good accuracy. Some high-lying Rydberg energy levels and atomic lifetimes have been presented for the first time. The series for which Rydberg energy levels are computed in this work are unperturbed series.

Energy levels and radiative transitions of the K-shell excited sextet states in boron-like sulfur ion

2016 ◽  
Vol 94 (10) ◽  
pp. 1054-1060 ◽  
Author(s):  
Yan Sun ◽  
CuiCui Sang ◽  
KaiKai Li ◽  
XinYu Qian ◽  
Feng Hu ◽  
...  
Keyword(s):  
Fine Structure ◽  
Relativistic Effect ◽  
Transition Probabilities ◽  
Theoretical Calculations ◽  
Energy Levels ◽  
Oscillator Strengths ◽  
Variation Method ◽  
First Order ◽  
Radiative Transitions ◽  
First Order Perturbation

Theoretical calculations are reported for energy levels and transition probabilities of the K-shell excited sextet series 6Se,o(m) and 6Po,e(m) (m = 1–7) for the astrophysically important element sulfur. Energy levels, fine structure splittings, and transition parameters of the high-lying sextet series 6Se,o(m) and 6Po,e(m) (m = 1–7) in boron-like sulfur ion are calculated with the multi-configuration Rayleigh–Ritz variation method. To obtain the accurate energy level, the relativistic corrections and mass polarization effect are included by using the first-order perturbation theory. Configuration structures of these sextet series are assigned according to the energies, percentage contributions of basis states to the eigenvector, relativistic effect corrections, and verification of fine structure splittings. The oscillator strengths, transition probabilities, and wavelengths of electric-dipole transitions between 6So,e(m) and 6Pe,o(m) (m = 1–7) states are also systematically calculated and discussed.

scholarly journals Electric dipole transition probabilities, oscillator strengths, and lifetimes for Co16+

2016 ◽  
Vol 94 (1) ◽  
pp. 23-25 ◽  
Author(s):  
G. Çelik ◽  
Ş. Ateş ◽  
G. Tekeli
Keyword(s):  
Electric Dipole ◽  
Transition Probabilities ◽  
Transition Probability ◽  
Energy Levels ◽  
Electric Dipole Transition ◽  
Dipole Transition ◽  
Oscillator Strengths ◽  
Coupling Scheme ◽  
Wbepm Theory ◽  
First Time

The electric dipole transition probabilities, oscillator strengths, and lifetimes for Co16+ have been calculated within the weakest bound electron potential model (WBEPM) theory using experimental energy levels and theoretical expectation values of orbital radii corresponding to those energy levels under the assumption of the LS coupling scheme. In the calculations both multiplet and fine structure transitions are studied. The present results are consistent with earlier results given in the literature. Moreover, some transition probability and oscillator strength values not existing in the literature are reported for the first time.

Theoretical calculations of transition probabilities for individual and multiplet lines between some excited levels of atomic potassium

2008 ◽  
Vol 86 (3) ◽  
pp. 487-494 ◽  
Author(s):  
Gültekin Çelik ◽  
Şule Ateş
Keyword(s):  
Excited States ◽  
Potential Model ◽  
Transition Probabilities ◽  
Theoretical Calculations ◽  
Wave Functions ◽  
Expectation Values ◽  
Data Bases ◽  
Hartree Fock ◽  
Coulomb Approximation ◽  
Bound Electron

The transition probabilities for individual and multiplet lines between some excited levels of atomic potassium are calculated using weakest bound electron potential model theory (WBEPMT). The numerical nonrelativistic Hartree–Fock wave functions for the expectation values of radii in all excited states, unlike the Numerical Coulomb Approximation method traditionally used for WBEPMT and experimental ionization energies, have been employed to determine the parameters. The results obtained during this work agree very well with the accepted values taken from National Institute Standards and Technology. Moreover, some transition probabilities not existing on the data bases for highly excited levels in atomic potassium have been obtained using this method. PACS No.: 32.70.Cs

Dipole oscillator strengths for Δ n = 0 transitions in highly ionized sulfur

1976 ◽  
Vol 58 (5) ◽  
pp. 349-351 ◽  
Author(s):  
D.J. Pegg ◽  
S.B. Elston ◽  
P.M. Griffin ◽  
H.C. Hayden ◽  
J.P. Forester ◽  
...  
Keyword(s):  
Oscillator Strengths ◽  
Dipole Oscillator

scholarly journals Insights on forming N,O-coordinated Cu single-atom catalysts for electrochemical reduction CO2 to methane

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yanming Cai ◽  
Jiaju Fu ◽  
Yang Zhou ◽  
Yu-Chung Chang ◽  
Qianhao Min ◽  
...  
Keyword(s):  
Energy Barrier ◽  
Active Sites ◽  
Theoretical Calculations ◽  
High Energy ◽  
Single Atom ◽  
Faradaic Efficiency ◽  
High Energy Barrier ◽  
Catalytic Sites ◽  
Electron Reduction ◽  
First Time

AbstractSingle-atom catalysts (SACs) are promising candidates to catalyze electrochemical CO2 reduction (ECR) due to maximized atomic utilization. However, products are usually limited to CO instead of hydrocarbons or oxygenates due to unfavorable high energy barrier for further electron transfer on synthesized single atom catalytic sites. Here we report a novel partial-carbonization strategy to modify the electronic structures of center atoms on SACs for lowering the overall endothermic energy of key intermediates. A carbon-dots-based SAC margined with unique CuN2O2 sites was synthesized for the first time. The introduction of oxygen ligands brings remarkably high Faradaic efficiency (78%) and selectivity (99% of ECR products) for electrochemical converting CO2 to CH4 with current density of 40 mA·cm-2 in aqueous electrolytes, surpassing most reported SACs which stop at two-electron reduction. Theoretical calculations further revealed that the high selectivity and activity on CuN2O2 active sites are due to the proper elevated CH4 and H2 energy barrier and fine-tuned electronic structure of Cu active sites.

scholarly journals The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction

2021 ◽  
Author(s):  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Linear Models ◽  
Theoretical Calculations ◽  
Computational Method ◽  
Basis Set ◽  
Free Energies ◽  
Nitrogen And Phosphorus ◽  
Atom Pairs ◽  
Leaving Groups ◽  
First Time ◽  
Nitrogen Phosphorus

AbstractThis communication gives an overview of the relationships between four reactions that although related were not always perceived as such: SN2, Walden, Finkelstein, and Menshutkin. Binary interactions (SN2 & Walden, SN2 & Menshutkin, SN2 & Finkelstein, Walden & Menshutkin, Walden & Finkelstein, Menshutkin & Finkelstein) were reported. Carbon, silicon, nitrogen, and phosphorus as central atoms and fluorides, chlorides, bromides, and iodides as lateral atoms were considered. Theoretical calculations provide Gibbs free energies that were analyzed with linear models to obtain the halide contributions. The M06-2x DFT computational method and the 6-311++G(d,p) basis set have been used for all atoms except for iodine where the effective core potential def2-TZVP basis set was used. Concerning the central atom pairs, carbon/silicon vs. nitrogen/phosphorus, we reported here for the first time that the effect of valence expansion was known for Si but not for P. Concerning the lateral halogen atoms, some empirical models including the interaction between F and I as entering and leaving groups explain the Gibbs free energies.

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