Model Potential Functions

2019 ◽  
pp. 111-155
1990 ◽  
Vol 240 ◽  
pp. 295-303 ◽  
Author(s):  
K.V. Ermakov ◽  
B.S. Butayev ◽  
V.P. Spiridonov

1974 ◽  
Vol 35 (C5) ◽  
pp. C5-7-C5-7
Author(s):  
J. P. JEUKENNE ◽  
A. LEJEUNE ◽  
C. MAHAUX

Author(s):  
Tim Lewens

Many evolutionary theorists have enthusiastically embraced human nature, but large numbers of evolutionists have also rejected it. It is also important to recognize the nuanced views on human nature that come from the side of the social sciences. This introduction provides an overview of the current state of the human nature debate, from the anti-essentialist consensus to the possibility of a Gray’s Anatomy of human psychology. Three potential functions for the notion of species nature are identified. The first is diagnostic, assigning an organism to the correct species. The second is species-comparative, allowing us to compare and contrast different species. The third function is contrastive, establishing human nature as a foil for human culture. The Introduction concludes with a brief synopsis of each chapter.


Atoms ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 47
Author(s):  
Kathryn R. Hamilton ◽  
Klaus Bartschat ◽  
Oleg Zatsarinny

We have applied the full-relativistic Dirac B-Spline R-matrix method to obtain cross sections for electron scattering from ytterbium atoms. The results are compared with those obtained from a semi-relativistic (Breit-Pauli) model-potential approach and the few available experimental data.


2021 ◽  
Vol 35 (1) ◽  
pp. 517-526
Author(s):  
Cai-hua Li ◽  
Qing-xi Fang ◽  
Wen-Jing Zhang ◽  
Yu-huan Li ◽  
Jin-zhu Zhang ◽  
...  

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Mikhail V. Ryzhkov ◽  
Andrei N. Enyashin ◽  
Bernard Delley

Abstract Geometry optimization and the electronic structure calculations of Pu Z+ complexes (Z = 3–6) in water solution have been performed, within the framework of the DMol3 and Relativistic Discrete-Variational (RDV) methods. For the simulation of Pu Z+ molecular environment in aqueous solution we used 22 and 32 water molecules randomly distributed around cation. To model the effect of bulk solvent environment we used COSMO (Conductor-like Screening Model) potential for water (ε = 78.54). The obtained results showed that this approach allows the modeling of water dissociation and the formation of hydrolysis products. Our previously suggested scheme for the calculation of interaction energies between selected fragments of multi-molecular systems provides the quantitative estimation of the interaction strengths between plutonium in various oxidation states and each ligand in the first and second coordination shells in water solution.


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