Magnetic susceptibility of actinide(iii) cations: an experimental and theoretical study

2016 ◽  
Vol 18 (9) ◽  
pp. 6515-6525 ◽  
Author(s):  
Matthieu Autillo ◽  
Laetitia Guerin ◽  
Hélène Bolvin ◽  
Philippe Moisy ◽  
Claude Berthon
Keyword(s):  
Magnetic Susceptibility ◽  
Quantum Chemistry ◽  
Theoretical Study ◽  
Tritiated Water ◽  
Radioactive Decay ◽  
Uranium Isotopes ◽  
Magnetic Susceptibilities ◽  
Quantum Chemistry Calculations

Radioactive decay on magnetic susceptibility measurements by the Evans's method has been characterized on two uranium isotopes and on tritiated water. Quantum chemistry calculations have been performed to explain Pu(iii), Am(iii) and Cm(iii) magnetic susceptibilities corrected from the radioactivity effects.

Theoretical study of magnetic susceptibilities of small molecules by SCF-LCAO-MO-MINDO/3 method

1980 ◽  
Vol 58 (8) ◽  
pp. 767-771
Author(s):  
Prabhat K. K. Pandey ◽  
P. Chandra
Keyword(s):  
Magnetic Susceptibility ◽  
Small Molecules ◽  
Theoretical Study ◽  
Gauge Invariant ◽  
Magnetic Susceptibilities ◽  
Atomic Orbitals ◽  
Paramagnetic Contribution ◽  
Indo Calculations ◽  
Diamagnetic Contribution ◽  
Lcao Mo

Magnetic susceptibilities of small hydrocarbons and water are calculated by employing gauge-invariant atomic orbitals within MINDO/3 approximation. A comparison with available INDO calculations indicates that MINDO/3 gives reasonable values for diamagnetic contribution, but in general overestimates the paramagnetic contribution to magnetic susceptibility.

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

scholarly journals Adsorption and Desorption Mechanisms of Rare Earth Elements (REEs) by Layered Double Hydroxide (LDH) Modified with Chelating Agents

2019 ◽  
Vol 9 (22) ◽  
pp. 4805 ◽  
Author(s):  
Shuang Zhang ◽  
Naoki Kano ◽  
Kenji Mishima ◽  
Hirokazu Okawa
Keyword(s):  
Rare Earth ◽  
Quantum Chemistry ◽  
Rare Earth Elements ◽  
Adsorption Capacity ◽  
Density Functional ◽  
Stable State ◽  
Experimental Result ◽  
Adsorption And Desorption ◽  
Adsorption Affinity ◽  
Quantum Chemistry Calculations

In order to obtain the adsorption mechanism and adsorption structures of Rare Earth Elements (REEs) ions adsorbed onto layered double hydroxides (LDH), the adsorption performance of LDH and ethylenediaminetetraacetic acid (EDTA) intercalated LDH for REEs was investigated by batch experiments and regeneration studies. In addition to adsorption capacity, the partition coefficient (PC) was also evaluated to assess their true performance metrics. The adsorption capacity of LDH increases from 24.9 μg·g−1 to 145 μg·g−1 for Eu, and from 20.8 μg·g−1 to 124 μg·g−1 for La by intercalating EDTA in this work; and PC increases from 45.5 μg·g−1·uM−1 to 834 μg·g−1·uM−1 for Eu, and from 33.6 μg·g−1·μM−1 to 405 μg·g−1·μM−1 for La. Comparison of the data indicates that the adsorption affinity of EDTA-intercalated LDH is better than that of precursor LDH no matter whether the concept of adsorption capacity or that of the PC was used. The prepared adsorbent was characterized by XRD, SEM-EDS and FT-IR techniques. Moreover, quantum chemistry calculations were also performed using the GAUSSIAN09 program package. In this calculation, the molecular locally stable state structures were optimized by density functional theory (DFT). Both the quantum chemistry calculations and the experimental data showed that REEs ions adsorbed by EDTA-intercalated LDH are more stable than those adsorbed by precursor LDH. Furthermore, the calculation results of adsorption and desorption rates show that adsorption rates are larger for Eu(III) than for La(III), which agrees with the experimental result that Eu(III) has a higher adsorption ability under the same conditions. The LDHs synthesized in this work have a high affinity for removing REEs ions.

Magnetic Susceptibilities of 2T2 Ions. Part 1

1972 ◽  
Vol 50 (10) ◽  
pp. 1468-1471 ◽  
Author(s):  
Alan D. Westland
Keyword(s):  
Magnetic Susceptibility ◽  
Excited State ◽  
Reduction Factor ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Magnetic Susceptibilities

An expression for the magnetic susceptibility of octahedral d1 complexes is derived exactly in terms of an orbital reduction factor k taking into account the presence of the formal 2E excited state. Sample calculations show that the improved expression gives results for susceptibility which are lower at times by several percent from those given by previous expressions. The results given by Figgis using Kotani's method are adequately precise when the spin–orbit coupling constant is no larger than ~0.1 Dq.

scholarly journals Quantum Chemistry Calculations on Binding Energies and Orbital Localization of Excitons in Organic Photovoltaic Semiconductors

2013 ◽  
Vol 25 (14) ◽  
pp. 8190-8194
Author(s):  
Hui Cao ◽  
Chaozhi Zhang ◽  
Tiancheng Feng ◽  
Jingjing Chen ◽  
Chenbo Fei ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Binding Energies ◽  
Organic Photovoltaic ◽  
Quantum Chemistry Calculations

scholarly journals QUANTUM CHEMISTRY CALCULATIONS ON THE LATTICE INSTABILITIES OF HEXAHALOMET- ALLATES

1995 ◽  
Vol 44 (11) ◽  
pp. 1798
Author(s):  
ZHANG JIA-MING ◽  
LU WEI ◽  
SHEN XUE-CHU
Keyword(s):  
Quantum Chemistry ◽  
Quantum Chemistry Calculations
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