Principal interacting spin orbital: understanding the fragment interactions in open-shell systems

2020 ◽  
Vol 22 (18) ◽  
pp. 10076-10086 ◽  
Author(s):  
Fu Kit Sheong ◽  
Jing-Xuan Zhang ◽  
Zhenyang Lin
Keyword(s):  
Open Shell ◽  
Analysis Framework ◽  
Chemical Interactions ◽  
Spin Orbital

PISO analysis we presented in this work can clearly picture and quantify the interaction between fragments of open shell species, and nicely complements the PIO analysis framework we have developed previously for understanding chemical interactions.

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

2020 ◽  
Author(s):  
Fu Kit Sheong ◽  
Jing-Xuan Zhang ◽  
Zhenyang Lin
Keyword(s):  
Rational Design ◽  
Research Effort ◽  
Open Shell ◽  
Coordination Complexes ◽  
Organic Radicals ◽  
Analysis Framework ◽  
Spin Orbital ◽  
Metal Catalysis ◽  
Shell System ◽  
Open Shell System

Due to the recent rise in the interests and research effort on first-row transition metal catalysis and other radical-related reactions, open-shell system is playing a much more important role in modern chemistry. However, the development of bonding analysis tools for open-shell system is still lagging behinid. In this work, we will present the principal interacting spin orbital (PISO) analysis, which is an analysis framework developed based on our previous principal interacting orbital (PIO) analysis. We will demonstrate the power of our framework to analyze different kinds of open-shell systems, ranging from simple organic radicals to much more complicated coordination complexes, from which we can see how different kinds of odd electron bonds could be identified. We will also illustrate its ability to be used in the analysis of chemical reaction, through which we can observe subtle patterns that could be helpful for tuning or rational design of related reactions.<br>

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

2020 ◽  
Author(s):  
Fu Kit Sheong ◽  
Jing-Xuan Zhang ◽  
Zhenyang Lin
Keyword(s):  
Rational Design ◽  
Research Effort ◽  
Open Shell ◽  
Coordination Complexes ◽  
Organic Radicals ◽  
Analysis Framework ◽  
Spin Orbital ◽  
Metal Catalysis ◽  
Shell System ◽  
Open Shell System

Due to the recent rise in the interests and research effort on first-row transition metal catalysis and other radical-related reactions, open-shell system is playing a much more important role in modern chemistry. However, the development of bonding analysis tools for open-shell system is still lagging behinid. In this work, we will present the principal interacting spin orbital (PISO) analysis, which is an analysis framework developed based on our previous principal interacting orbital (PIO) analysis. We will demonstrate the power of our framework to analyze different kinds of open-shell systems, ranging from simple organic radicals to much more complicated coordination complexes, from which we can see how different kinds of odd electron bonds could be identified. We will also illustrate its ability to be used in the analysis of chemical reaction, through which we can observe subtle patterns that could be helpful for tuning or rational design of related reactions.<br>

scholarly journals Nuclear magnetic transitions in the relativistic energy density functional approach

2021 ◽  
Vol 252 ◽  
pp. 02002
Author(s):  
Nils Paar ◽  
Goran Kružić ◽  
Tomohiro Oishi
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Open Shell ◽  
Experimental Investigations ◽  
Transition Strength ◽  
Relativistic Energy ◽  
Energy Density Functional ◽  
Spin Orbital ◽  
Novel Theory ◽  
Pairing Correlations

Recently a novel theory framework has been established for description of magnetic dipole (M1) transitions in finite nuclei, based on relativistic nuclear energy density functional with point coupling interactions. The properties of M1 transitions have been studied, including the sum rules, spin, orbital, isoscalar and isovector M1 transition strengths in magic and open shell nuclei. It is shown that pairing correlations and spinorbit interaction plays an important role in the description of M1 transition strength distributions. The analysis of the evolution of M1 transition properties in the isotope chain 100-140 Sn shows the interplay between single and double-peak structures, determined by the evolution of single-particle states, their occupations governed by the pairing correlations, and two-quasiparticle transitions involved. Comparison of the calculated B(M1) transition strength with recent data from inelastic proton scattering on 112-124 Sn, shows that quenching of the g factors geff/gfree =0.80-0.93 is required to reproduce the experimental data. Further experimental investigations are needed to determine accurately the quenching factor.

Electron Spin and General Angular Momenta

2020 ◽  
pp. 356-376
Author(s):  
Jochen Autschbach
Keyword(s):  
Angular Momentum ◽  
Electron Spin ◽  
Open Shell ◽  
Historical Background ◽  
Ladder Operators ◽  
Spin Orbital ◽  
Angular Momenta ◽  
Pauli Matrices ◽  
Spin Singlet ◽  
Definition Of

The historical background of the discovery of the electron spin is provided. The Stern-Gerlach and Einstein-de Haas experiments are discussed. The operators for a single electron spin are defined, along with the formulation in terms of the 2x2 Pauli matrices. The discussion then moves on to the definition of the spin for many-electron systems and explains how the famous Hund rule (or Hund’s first rule) arises from considering the energy of an open-shell spin singlet vs. triplet state. Next, the generalized angular momentum, ladder operators, and spherical vector operators are defined, and the rules for the addition of angular momenta are derived. The chapter concludes with a discussion of the total spin, orbital, and total angular momentum for open-shell atoms, term symbols, and Hund’s second and third rule.

TLC detection of chemical interactions of vitamins A and D with drugs

2006 ◽  
Vol 19 (107) ◽  
pp. 27-31 ◽  
Author(s):  
Alan Ramić ◽  
Marica Medić-Šarić ◽  
Srećko Turina ◽  
Ivona Jasprica
Keyword(s):  
Chemical Interactions

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

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