scholarly journals Cover Feature: Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems (Chem. Eur. J. 20/2018)

2018 ◽  
Vol 24 (20) ◽  
pp. 5001-5001
Author(s):  
Carmen Sousa ◽  
Alex Domingo ◽  
Coen de Graaf
Keyword(s):  
Spin Crossover ◽  
Second Order ◽  
Orbit Coupling ◽  
Spin States ◽  
Spin Orbit Coupling ◽  
Spin Orbit

scholarly journals Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(ii)–polypyridyl complexes

2018 ◽  
Vol 20 (4) ◽  
pp. 2351-2355 ◽  
Author(s):  
Carmen Sousa ◽  
Miquel Llunell ◽  
Alex Domingo ◽  
Coen de Graaf
Keyword(s):  
Spin Crossover ◽  
Second Order ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Polypyridyl Complexes ◽  
Structural Distortions ◽  
Theoretical Evidence

Second-order spin–orbit coupling and structural distortions activate the 3MLCT–5T2 deactivation in Fe(ii)–polypyridyl complexes.

scholarly journals Spin-orbit coupling and magnetic spin states in cylindrical quantum dots

2004 ◽  
Vol 825 ◽  
Author(s):  
C. F. Destefani ◽  
Sergio E. Ulloa ◽  
G. E. Marques
Keyword(s):  
Quantum Dots ◽  
Orbit Coupling ◽  
Spin States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Dimensional Electron ◽  
Magnetic Spin ◽  
Electron Quantum ◽  
Dimensional Electron Gas ◽  
Spin Orbit Interactions

We make a detailed analysis of each possible spin-orbit coupling of zincblende narrow-gap cylindrical quantum dots built in a two-dimensional electron gas. These couplings are related to both bulk (Dresselhaus) and structure (Rashba) inversion asymmetries. We study the competition between electron-electron and spin-orbit interactions on electronic properties of 2-electron quantum dots.

A theoretical study of the 14N and 17O N.M.R. shifts in lanthanide complexes

1972 ◽  
Vol 25 (12) ◽  
pp. 2577 ◽  
Author(s):  
RM Golding ◽  
MP Halton
Keyword(s):  
Hyperfine Interaction ◽  
Lanthanide Complexes ◽  
Theoretical Study ◽  
Second Order ◽  
Orbit Coupling ◽  
Order Perturbation ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Lanthanide Ion ◽  
Isotropic Hyperfine Interaction

The experimental 14N and 17O n.m.r, results in a series of lanthanide complexes are successfully interpreted from a second-order perturbation treatment of the calculation of (S2), where bonding effects and spin-orbit coupling mixing are incorporated. The isotropic hyperfine interaction constants are shown to be negative for 14N and positive for 17O but both independent of the particular lanthanide ion. We also confirm that the 4f orbitals are not involved in direct bonding with the ligands.

scholarly journals Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

2019 ◽  
Author(s):  
Yunwen Tao ◽  
Zheng Pei ◽  
Nicole Bellonzi ◽  
Yuezhi Mao ◽  
zhu zou ◽  
...  
Keyword(s):  
Electron Spin ◽  
Energy Surface ◽  
Geometry Optimization ◽  
Molecular Orbitals ◽  
Orbit Coupling ◽  
Spin States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Crossing Point ◽  
Adiabatic Energy

In the modeling of spin-crossing reactions, it has become popular to directly explore the spin-adiabatic surfaces. Specifically, through constructing spin-adiabatic states from a two-state Hamiltonian (with spin-orbit coupling matrix elements) at each geometry, one can readily employ advanced geometry optimization algorithms to acquire a “transition state" structure, where the spin crossing occurs. In this work, we report the implementation of a fully variational spin-adiabatic approach based on Kohn-Sham density functional theory spin states (sharing the same set of molecular orbitals) and the Breit-Pauli one-electron spin-orbit operator. For three model spin-crossing reactions [predissociation of N2O, singlet-triplet conversion in CH2, and CO association to Fe(CO)4], the spin-crossing points were easily obtained. Our results also indicated the Breit-Pauli one-electron spin-orbit coupling can vary significantly along the reaction pathway on the spin-adiabatic energy surface. On the other hand, due to the restriction that low-spin and high-spin states share the same set of molecular orbitals, the acquired spin-adiabatic energy surface shows a cusp (i.e. a first-order discontinuity) at the crossing point, which prevents the use of standard geometry optimization algorithms to pinpoint the crossing point. An extension with this restriction removed is being developed to achieve the smoothness of spin-adiabatic surfaces.

scholarly journals Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

2019 ◽  
Author(s):  
Yunwen Tao ◽  
Zheng Pei ◽  
Nicole Bellonzi ◽  
Yuezhi Mao ◽  
zhu zou ◽  
...  
Keyword(s):  
Electron Spin ◽  
Energy Surface ◽  
Geometry Optimization ◽  
Molecular Orbitals ◽  
Orbit Coupling ◽  
Spin States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Crossing Point ◽  
Adiabatic Energy

In the modeling of spin-crossing reactions, it has become popular to directly explore the spin-adiabatic surfaces. Specifically, through constructing spin-adiabatic states from a two-state Hamiltonian (with spin-orbit coupling matrix elements) at each geometry, one can readily employ advanced geometry optimization algorithms to acquire a “transition state" structure, where the spin crossing occurs. In this work, we report the implementation of a fully variational spin-adiabatic approach based on Kohn-Sham density functional theory spin states (sharing the same set of molecular orbitals) and the Breit-Pauli one-electron spin-orbit operator. For three model spin-crossing reactions [predissociation of N2O, singlet-triplet conversion in CH2, and CO association to Fe(CO)4], the spin-crossing points were easily obtained. Our results also indicated the Breit-Pauli one-electron spin-orbit coupling can vary significantly along the reaction pathway on the spin-adiabatic energy surface. On the other hand, due to the restriction that low-spin and high-spin states share the same set of molecular orbitals, the acquired spin-adiabatic energy surface shows a cusp (i.e. a first-order discontinuity) at the crossing point, which prevents the use of standard geometry optimization algorithms to pinpoint the crossing point. An extension with this restriction removed is being developed to achieve the smoothness of spin-adiabatic surfaces.

Spin–orbit splitting in 2Δ states of diatomic molecules

1969 ◽  
Vol 47 (23) ◽  
pp. 2727-2730 ◽  
Author(s):  
H. Lefebvre-Brion ◽  
N. Bessis
Keyword(s):  
Diatomic Molecules ◽  
Orbit Interaction ◽  
Second Order ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Good Agreement

The origin of the splitting of the 2Δ states arising from the σπ2 configuration is studied. For light diatomic molecules, the splitting is shown to arise from the spin–other–orbit interaction which gives a small negative value for the spin–orbit coupling constant A. Non-empirical calculations of A for the 2Δ states of the CH, NH+, and NO molecules are in good agreement with experiment. In heavier molecules, the spin–other–orbit interaction becomes negligible and the second-order spin–orbit effect is dominant.

scholarly journals Interband spin–orbit coupling between anti-parallel spin states in Pb quantum well states

2013 ◽  
Vol 15 (12) ◽  
pp. 125031 ◽  
Author(s):  
Bartosz Slomski ◽  
Gabriel Landolt ◽  
Stefan Muff ◽  
Fabian Meier ◽  
Jürg Osterwalder ◽  
...  
Keyword(s):  
Quantum Well ◽  
Orbit Coupling ◽  
Spin States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Quantum Well States
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