Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O3]4+ Complexes through Highly Compressed Multi-Configurational Wave Functions

2021 ◽  
Author(s):  
Giovanni Li Manni
Keyword(s):  
Magnetic Properties ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Wave Functions ◽  
Low Energy ◽  
Magnetic Interactions ◽  
High Valent

In this work we apply a quantum chemical framework, recently designed in our laboratories, to rationalize the low-energy electronic spectrum and the magnetic properties of an homo-valent trinuclear [Mn(IV)3O4]4+model...

scholarly journals Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O4]^4+ Complexes Through Highly Compressed Multi-Configurational Wave Functions

2021 ◽  
Author(s):  
Giovanni Li Manni
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Body Wave ◽  
Wave Functions ◽  
Magnetic Interactions ◽  
Hamiltonian Matrix ◽  
Many Body ◽  
Unitary Transformations ◽  
High Valent ◽  
Oxygen Evolving

<p>In this work we apply a quantum chemical framework, recently designed in our laboratories, to rationalize the low-energy electronic spectrum and the magnetic properties of an homo-valent trinuclear [Mn<sup>(IV)</sup><sub>3</sub> O<sub>4</sub>]<sup>4+</sup> model of the oxygen-evolving center in photosystem II. The method is based on chemically motivated molecular orbital unitary transformations, and the optimization of spin-adapted many-body wave functions, both for ground- and excited-states, in the transformed MO basis. In this basis, the configuration interaction Hamiltonian matrix of exchange-coupled multi-center clusters is extremely sparse and characterized by a unique block diagonal structure. This property leads to highly compressed wave functions (oligo- or single-reference) and crucially enables state-specific optimizations. The reduced multi-reference character of the wave function greatly simplifies the interpretation of the ground- and excited-state electronic structures, and provides a route for the direct rationalization of magnetic interactions in these compounds, often considered a challenge in polynuclear transition-metal chemistry.</p>

scholarly journals Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O4]^4+ Complexes Through Highly Compressed Multi-Configurational Wave Functions

2021 ◽  
Author(s):  
Giovanni Li Manni
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Body Wave ◽  
Wave Functions ◽  
Magnetic Interactions ◽  
Hamiltonian Matrix ◽  
Many Body ◽  
Unitary Transformations ◽  
High Valent ◽  
Oxygen Evolving

<p>In this work we apply a quantum chemical framework, recently designed in our laboratories, to rationalize the low-energy electronic spectrum and the magnetic properties of an homo-valent trinuclear [Mn<sup>(IV)</sup><sub>3</sub> O<sub>4</sub>]<sup>4+</sup> model of the oxygen-evolving center in photosystem II. The method is based on chemically motivated molecular orbital unitary transformations, and the optimization of spin-adapted many-body wave functions, both for ground- and excited-states, in the transformed MO basis. In this basis, the configuration interaction Hamiltonian matrix of exchange-coupled multi-center clusters is extremely sparse and characterized by a unique block diagonal structure. This property leads to highly compressed wave functions (oligo- or single-reference) and crucially enables state-specific optimizations. The reduced multi-reference character of the wave function greatly simplifies the interpretation of the ground- and excited-state electronic structures, and provides a route for the direct rationalization of magnetic interactions in these compounds, often considered a challenge in polynuclear transition-metal chemistry.</p>

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

scholarly journals Quantitative mapping of magnetic properties at the nanoscale with bimodal AFM

Nanoscale ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 2026-2033
Author(s):  
Victor G. Gisbert ◽  
Carlos A. Amo ◽  
Miriam Jaafar ◽  
Agustina Asenjo ◽  
Ricardo Garcia
Keyword(s):  
Magnetic Properties ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Magnetic Interactions ◽  
Quantitative Mapping ◽  
Quantitative Accuracy

We demonstrate that a force microscope operated in a bimodal configuration enables the mapping of magnetic interactions with high quantitative accuracy and high-spatial resolution (∼30 nm).

scholarly journals Spurious poles in the scattering of electric and magnetic charges

2020 ◽  
Vol 2020 (12) ◽  
Author(s):  
John Terning ◽  
Christopher B. Verhaaren
Keyword(s):  
Perturbation Theory ◽  
Scattering Amplitudes ◽  
Pair Production ◽  
Magnetic Particles ◽  
Single Photon ◽  
Low Energy ◽  
Magnetic Interactions ◽  
Parity Conservation ◽  
Non Local ◽  
The Way

Abstract Theories with both electric and magnetic charges (“mutually non-local” theories) have several major obstacles to calculating scattering amplitudes. Even when the interaction arises through the kinetic mixing of two, otherwise independent, U(1)’s, so that all low-energy interactions are perturbative, difficulties remain: using a self-dual, local formalism leads to spurious poles at any finite order in perturbation theory. Correct calculations must show how the spurious poles cancel in observable scattering amplitudes. Consistency requires that one type of charge is confined as a result of one of the U(1)’s being broken. Here we show how the constraints of confinement and parity conservation on observable processes manages to cancel the spurious poles in scattering and pair production amplitudes, paving the way for systematic studies of the experimental signatures of “dark” electric-magnetic processes. Along the way we demonstrate some novel effects in electric-magnetic interactions, including that the amplitude for single photon production of magnetic particles by electric particles vanishes.

scholarly journals The relativistic self-consistent field

1935 ◽  
Vol 152 (877) ◽  
pp. 625-649 ◽  
Keyword(s):  
Wave Equation ◽  
Field Equation ◽  
Wave Functions ◽  
The Self ◽  
Magnetic Interactions ◽  
Consistent Field ◽  
Exchange Effects ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Schrödinger's Equation

1—The method of the self-consistent field for determining the wave functions and energy levels of an atom with many electrons was developed by Hartree, and later derived from a variation principle and modified to take account of exchange and of Pauli’s exclusion principle by Slater* and Fock. No attempt was made to consider relativity effects, and the use of “ spin ” wave functions was purely formal. Since, in the solution of Dirac’s equation for a hydrogen-like atom of nuclear charge Z, the difference of the radial wave functions from the solutions of Schrodinger’s equation depends on the ratio Z/137, it appears that for heavy atoms the relativity correction will be of importance; in fact, it may in some cases be of more importance as a modification of Hartree’s original self-nsistent field equation than “ exchange ” effects. The relativistic self-consistent field equation neglecting “ exchange ” terms can be formed from Dirac’s equation by a method completely analogous to Hartree’s original derivation of the non-relativistic self-consistent field equation from Schrodinger’s equation. Here we are concerned with including both relativity and “ exchange ” effects and we show how Slater’s varia-tional method may be extended for this purpose. A difficulty arises in considering the relativistic theory of any problem concerning more than one electron since the correct wave equation for such a system is not known. Formulae have been given for the inter-action energy of two electrons, taking account of magnetic interactions and retardation, by Gaunt, Breit, and others. Since, however, none of these is to be regarded as exact, in the present paper the crude electrostatic expression for the potential energy will be used. The neglect of the magnetic interactions is not likely to lead to any great error for an atom consisting mainly of closed groups, since the magnetic field of a closed group vanishes. Also, since the self-consistent field type of approximation is concerned with the interaction of average distributions of electrons in one-electron wave functions, it seems probable that retardation does not play an important part. These effects are in any case likely to be of less importance than the improvement in the grouping of the wave functions which arises from using a wave equation which involves the spins implicitly.

Quantum chemical studies in the design of organic metals. III. Odd-alternant hydrocarbons - The phenalenyl (ply) system

1975 ◽  
Vol 28 (11) ◽  
pp. 2343 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Structural Change ◽  
Ground State ◽  
Quantum Chemical ◽  
Low Energy ◽  
Organic Metals ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Alternant Hydrocarbons ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ply and its univalent ions. The results indicate that ply has a low energy of disproportionation and that electron addition or removal leads to little structural change. From an analysis of the results it is concluded that odd-alternant hydrocarbons, and systems based on the ply nucleus in particular, have many of the characteristics which are considered to be important in the design of organic metals and superconductors.

scholarly journals Crystal chemistry and single-phase synthesis of Gd3+substituted Co–Zn ferrite nanoparticles for enhanced magnetic properties

RSC Advances ◽  
2018 ◽  
Vol 8 (44) ◽  
pp. 25258-25267 ◽  
Author(s):  
R. A. Pawar ◽  
Sunil M. Patange ◽  
A. R. Shitre ◽  
S. K. Gore ◽  
S. S. Jadhav ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Crystal Chemistry ◽  
Single Phase ◽  
Secondary Phase ◽  
Ferrite Nanoparticles ◽  
Magnetic Interactions ◽  
Phase Synthesis ◽  
Zn Ferrite ◽  
Properties Of Materials

Rare earth (RE) ions are known to improve the magnetic interactions in spinel ferrites if they are accommodated in the lattice, whereas the formation of a secondary phase leads to the degradation of the magnetic properties of materials.

2-(2′-pyridyl)quinoxaline (L) as a bidentate ligand: crystal structure, magnetic properties and quantum chemical study of [Cu2Cl4L2]

Polyhedron ◽  
1994 ◽  
Vol 13 (23) ◽  
pp. 3209-3218 ◽  
Author(s):  
Evangelos G Bakalbassis ◽  
Jerzy Mrozinski ◽  
Spyros P Perlepes ◽  
Nick Hadjiliadis ◽  
Franzeska Lianza ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Bidentate Ligand
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