ab initio calculation
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Author(s):  
V. S. Soldatov ◽  
T. V. Bezyazychnaya ◽  
E. G. Kosandrovich

Based on the data of ab initio calculation of the structure of (RSO3)2Mg (H2O)18 and (RSO3Rb)2(H2O)16 clusters, which simulate the structure of swollen sulfostyrene ion exchangers in the corresponding ionic forms and a water cluster of comparable size, the numbers of water molecules directly bound to cations and their coordination numbers, including the oxygen atoms of the sulfonic groups linked to the cation, were calculated. It is shown that the first molecular layer around the magnesium ion is formed from water molecules with the highest binding energy with the cluster, and around the rubidium ion – from the molecules of the nearest environment with the lowest binding energies. This is explained by the fact that the transfer of water molecules from its volume to magnesium hydrate is energetically favorable, but not to rubidium hydrate. Therefore, the magnesium ion builds its hydrate mainly from water molecules with the highest binding energy in order to obtain the greatest energy gain, and the rubidium ion – from molecules with the lowest energy, which provides the smallest energy loss.


2021 ◽  
Vol 923 (2) ◽  
pp. 234
Author(s):  
Jason J. Sorensen ◽  
Peter F. Bernath

Abstract The ZrO B1Π—X1Σ+ transition is an important opacity source in the near-infrared and optical spectrum of S-type stars. The 0–0, 0–1, 0–2, 1–0, 1–2, 1–3, 2–0, 2–1, 2–3, 2–4, 3–1, 3–4, and 4–2 bands of the 90Zr16O B1Π—X1Σ+ transition are reanalyzed using a high-temperature (2390 K) high-resolution (0.04 cm−1) emission spectrum collected at the National Solar Observatory (Kitt Peak). A modern spectroscopic analysis was performed using the PGOPHER program to provide updated spectroscopic constants and to produce a high-precision line list with line strengths based on an ab initio calculation of the transition dipole moment.


2021 ◽  
pp. 163458
Author(s):  
M. Mejri ◽  
B. Malard ◽  
Y. Thimont ◽  
D. Connétable ◽  
P. Floquet ◽  
...  

2021 ◽  
Vol 2094 (2) ◽  
pp. 022043
Author(s):  
E V Sokolenko ◽  
E S Buyanova ◽  
Z A Mikhaylovskaya ◽  
G V Slusarev

Abstract Scheelite-like compounds based on SrMoO4 have been studied. Based on X–ray structural data, models of Sr1-3xBi2xMoO4 structures (x=0.2125) are constructed, at x≧0.175, a superstructural ordering is observed associated with the location of cationic vacancies. From the first principles, calculations of the density of states in the vicinity of the forbidden zone are performed. The calculated values of the band gap width were compared with the values obtained from the reflection spectra.


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