Core polarization effect on the discrete proton hole states ofTl205

1993 ◽  
Vol 47 (1) ◽  
pp. 178-182 ◽  
Author(s):  
Ramen Majumdar
1964 ◽  
Vol 133 (3B) ◽  
pp. B549-B555 ◽  
Author(s):  
Jun-Ichi Fujita ◽  
Saburo Fujii ◽  
Kiyomi Ikeda

1970 ◽  
Vol 24 (7) ◽  
pp. 317-319 ◽  
Author(s):  
T. Yamazaki ◽  
T. Nomura ◽  
U. Katou ◽  
T. Inamura ◽  
A. Hashizume ◽  
...  

1992 ◽  
Vol 70 (12) ◽  
pp. 1283-1290 ◽  
Author(s):  
Charlotte Froese Fischer ◽  
Tomas Brage

Theoretical predictions of the electron affinity of Ca vary from 0 to 130 meV. Not all calculations have included the same effects. In this paper, the different approaches are reviewed, the effect of assumptions estimated whenever possible, and some new ab initio results reported that estimate the effect of core polarization on electron affinity for both Ca and Sc. For the latter our predicted electron affinity is in good agreement with the experimental value for the lowest 4s23d4p1D state and underestimates the electron affinity for 4s23d4p3D, where the calculation of outer correlation is more demanding and the core-polarization effect is small.


Atoms ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 48
Author(s):  
M. Raineri ◽  
M. Gallardo ◽  
J. Reyna Almandos ◽  
A. G. Trigueiros ◽  
C. J. B. Pagan

A capillary pulsed-discharge and a theta-pinch were used to record Kr spectra in the region of 330–4800 Å. A set of 168 transitions of these spectra were classified for the first time. We extended the analysis to twenty-five new energy levels belonging to 3s23p24d, 3s23p25d even configurations. We calculated weighted transition probabilities (gA) for all of the experimentally observed lines and lifetimes for new energy levels using a relativistic Hartree–Fock method, including core-polarization effects.


Energies ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 746
Author(s):  
Jianfeng Lu ◽  
Senfeng Yang ◽  
Gechuanqi Pan ◽  
Jing Ding ◽  
Shule Liu ◽  
...  

Molten chloride salt is recognized as a promising heat transfer and storage medium in concentrating solar power in recent years, but there is a serious lack for thermal property data of molten chloride salts. In this work, local structures and thermal properties for molten chloride salt—including NaCl, MgCl2, and ZnCl2—were precisely simulated by Born–Mayer–Huggins (BMH) potential in a rigid ion model (RIM) and a polarizable ion model (PIM). Compared with experimental data, distances between cations, densities, and heat capacities of molten chloride slats calculated from PIM agree remarkably better than those from RIM. The polarization effect brings an extra contribution to screen large repulsive Coulombic interaction of cation–cation, and then it makes shorter distance between cations, larger density and lower heat capacity. For NaCl, MgCl2, and ZnCl2, PIM simulation deviations of distances between cations are respectively 3.8%, 3.7%, and 0.3%. The deviations of density and heat capacity for NaCl between PIM simulation and experiments are only 0.6% and 2.2%, and those for MgCl2 and ZnCl2 are 0.7–10.7%. As the temperature rises, the distance between cations increases and the structure turns into loose state, so the density and thermal conductivity decrease, while the ionic self-diffusion coefficient increases, which also agree well with the experimental results.


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