scholarly journals Superatomic Nature of Metal Encapsulated Dodecahedrane: The Case of M@C20H20 (M = Li, Na, Mg+)

2021 ◽  
Author(s):  
Isuru Ariyarathna
Keyword(s):  
Angular Momentum ◽  
Shell Model ◽  
Electronic Structures ◽  
Ground States ◽  
Electronic States ◽  
Building Blocks ◽  
Quantum Calculations ◽  
Solvated Electron ◽  
High Level

The idea of designing unprecedented materials made of superatomic building blocks, motivated the present study on endohedral M@C20H20 (M = Li, Na, Mg+) species. Ground and excited electronic structures of M@C20H20 (M = Li, Na, Mg+) were analyzed by means of high-level quantum calculations. In their ground states, one electron occupies a defuse superatomic s-orbital that lies around the C20H20 cage. These entities populate higher angular momentum p-, d-, f-, g-superatomic orbitals in their low-lying electronic states. The proposed superatomic Aufbau shell model for Li@C20H20 and Na@C20H20 is 1s, 1p, 1d, 2s, 1f, 2p, 2d, 1g, 2f slightly different from that of Mg@C20H20+ which is 1s, 1p, 1d, 2s, 1f, 2p, 2d, 1g, 3s, 2f, 2g, 3p. These introduced superatomic orbital series resemble the Aufbau principle of solvated electron precursors.

scholarly journals Quartet structure of self-conjugate nuclei

2019 ◽  
Vol 223 ◽  
pp. 01056
Author(s):  
Michelangelo Sambataro
Keyword(s):  
Angular Momentum ◽  
Shell Model ◽  
Ground State ◽  
Building Blocks ◽  
The Other ◽  
Model Interaction ◽  
Leading Role ◽  
Similar Description

We provide a description of even-even N = Z nuclei in a formalism of quartets. Quartets are four-body correlated structures characterized by isospin T and angular momentum J. We show that the ground state correlations induced by a realistic shell model interaction can be well accounted for in terms of a restricted set of T = 0 low–J quartets, the J = 0 one playing by far a leading role among them. A conceptually similar description of odd-odd self-conjugate nuclei is given in terms of two distinct families of building blocks, one formed by the same T = 0 quartets employed for the even-even systems and the other by collective pairs with either T = 0 or T = 1. Some applications of this formalism are discussed for nuclei in the sd shell.

Peculiarities of electronic structure and chemical bonding in iron and cobalt metal complexes of porphyrazine and tetra(1,2,5-thiadiazole)porphyrazine

2020 ◽  
Vol 24 (09) ◽  
pp. 1146-1154 ◽  
Author(s):  
Yuriy A. Zhabanov ◽  
Valery V. Sliznev ◽  
Igor V. Ryzhov ◽  
Pavel A. Stuzhin
Keyword(s):  
Metal Complexes ◽  
Electronic Structures ◽  
Geometrical Structure ◽  
Ground States ◽  
Electronic States ◽  
Cobalt Metal ◽  
Crystal Field Theory ◽  
Complete Active Space ◽  
Dynamic Correlation ◽  
Metal Atoms

The geometrical and electronic structures of iron and cobalt metal complexes of porphyrazine and tetra(1,2,5-thiadiazole)porphyrazine in ground and low-lying excited electronic states were determined by DFT calculations and the complete active space (CASSCF) method with following accounting dynamic correlation by multiconfigurational quasidegenerate second-order perturbation theory (MCQDPT2). A geometrical structure of D[Formula: see text] symmetry has been obtained for all four complexes. According to data obtained by the MCQDPT2 method, the complexes of cobalt and iron possess the ground states 2A[Formula: see text] and 3A[Formula: see text], respectively, and wave functions of the ground states have the form of a single determinant. It is shown that the crystal field theory (CFT) can be used to describe the sequence of electronic states of the investigated complexes. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM).

Caged-electron States and Split-electron States in Endohedral Alkali C60

2021 ◽  
Author(s):  
yifan yang ◽  
Lorenz S Cederbaum
Keyword(s):  
State Of The Art ◽  
Electronic States ◽  
Electron States ◽  
The Common ◽  
High Level

The low-lying electronic states of neutral X@C60(X=Li, Na, K, Rb) have been computed and analyzed by employing state-of-the-art high level many-electron methods. Apart from the common charge-separated states, well known...

scholarly journals E-learning-Oriented Software Architecture Design and Case Study

2015 ◽  
Vol 10 (4) ◽  
pp. 59
Author(s):  
Peng Lu ◽  
Xiao Cong ◽  
Dongdai Zhou
Keyword(s):  
Software Architecture ◽  
Building Blocks ◽  
Domain Model ◽  
Learning System ◽  
Application Framework ◽  
Component Library ◽  
E Learning ◽  
The Difference ◽  
High Level

Nowadays, E-learning system has been widely applied to practical teaching. It was favored by people for its characterized course arrangement and flexible learning schedule. However, the system does have some problems in the process of application such as the functions of single software are not diversified enough to satisfy the requirements in teaching completely. In order to cater more applications in the teaching process, it is necessary to integrate functions from different systems. But the difference in developing techniques and the inflexibility in design makes it difficult to implement. The major reason of these problems is the lack of fine software architecture. In this article, we build domain model and component model of E-learning system and components integration method on the basis of WebService. And we proposed an abstract framework of E-learning which could express the semantic relationship among components and realize high level reusable on the basis of informationized teaching mode. On this foundation, we form an E-learning oriented layering software architecture contain component library layer, application framework layer and application layer. Moreover, the system contains layer division multiplexing and was not built upon developing language and tools. Under the help of the software architecture, we could build characterized E-learning system flexibly like building blocks through framework selection, component assembling and replacement. In addition, we exemplify how to build concrete E-learning system on the basis of this software architecture.

History and Cross-Disciplinary Perspective of Compositional Imaging and Mapping With Nexafs Microscopy

1998 ◽  
Vol 4 (S2) ◽  
pp. 154-155
Author(s):  
H. Ade
Keyword(s):  
Electronic Structures ◽  
Chemical Shifts ◽  
Electronic States ◽  
Inorganic Materials ◽  
Chemical Bonds ◽  
Fundamental Physics ◽  
X Ray ◽  
Disciplinary Perspective ◽  
Core Electrons ◽  
X Ray Absorption

In Near Edge X-ray Absorption Fine Structure (NEXAFS) microscopy, excitations of core electrons into unoccupied molecular orbitals or electronic states provide sensitivity to a wide variety of chemical functionalities in molecules and solids. This sensitivity complements infrared (IR) spectroscopy, although the NEXAFS spectra are not quite as specific and “rich” as IR spectra. The sensitivity of NEXAFS to distinguish chemical bonds and electronic structures covers a wide variety of samples: from metals to inorganics and organics. (There is a tendency in the community to use the term NEXAFS for soft x-ray spectroscopy of organic materials, while for inorganic materials or at higher energies X-ray Absorption Near Edge Spectroscopy (XANES) is utilized, even though the fundamental physics is the same.) The sensitivity of NEXAFS is particularly high to distinguish saturated from unsaturated bonds. NEXAFS can also detect conjugation in a molecule, as well as chemical shifts due to heteroatoms.

scholarly journals Partial conservation law in a schematic single j shell model

2017 ◽  
Vol 26 (01n02) ◽  
pp. 1740021 ◽  
Author(s):  
Wesley Pereira ◽  
Ricardo Garcia ◽  
Larry Zamick ◽  
Alberto Escuderos ◽  
Kai Neergård
Keyword(s):  
Angular Momentum ◽  
Matrix Element ◽  
Shell Model ◽  
Linear Function ◽  
Conservation Law ◽  
Interaction Matrix ◽  
Stationary States ◽  
Interaction Matrix Element ◽  
Angular Momenta ◽  
Partial Conservation

We report the discovery of a partial conservation law obeyed by a schematic Hamiltonian of two protons and two neutrons in a [Formula: see text] shell. In our Hamiltonian, the interaction matrix element of two nucleons with combined angular momentum [Formula: see text] is linear in [Formula: see text] for even [Formula: see text] and constant for odd [Formula: see text]. It turns out that in some stationary states, the sum of the angular momenta [Formula: see text] and [Formula: see text] of the proton and neutron pairs is conserved. The energies of these states are given by a linear function of [Formula: see text]. The systematics of their occurrence is described and explained.

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