scholarly journals Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin–orbit coupling

2015 ◽  
Vol 17 (17) ◽  
pp. 11350-11358 ◽  
Author(s):  
Angela Rodriguez-Serrano ◽  
Vidisha Rai-Constapel ◽  
Martha C. Daza ◽  
Markus Doerr ◽  
Christel M. Marian
Keyword(s):  
Heavy Atom ◽  
Orbit Coupling ◽  
Quantum Mechanical ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Mechanical Methods ◽  
High Level

The effect of substituting the intra-cyclic sulphur of thionine by oxygen (oxonine) and selenium (selenine) on the intersystem crossing (ISC) efficiency has been studied using high level quantum mechanical methods.

Inverse Heavy-Atom Effect in Near Infrared Photoluminescent Gold Nanoclusters

Nanoscale ◽  
2021 ◽  
Author(s):  
Goutam Pramanik ◽  
Klaudia Kvakova ◽  
Muhammed Arshad Thottappali ◽  
David Rais ◽  
Jiri Pfleger ◽  
...  
Keyword(s):  
Near Infrared ◽  
Heavy Atom ◽  
Gold Nanoclusters ◽  
Fluorescence Decay ◽  
Orbit Coupling ◽  
Heavy Elements ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Atom Effect

Fluorophores functionalized with heavy elements show enhanced intersystem crossing due to increased spin–orbit coupling, which in turn shortens the fluorescence decay lifetime (τPL). This phenomenon is known as the heavy-atom...

Effect of vibronically induced spin-orbit coupling of electronic ππ* states on nonradiative intersystem crossing: Naphthalene

2009 ◽  
Vol 106 (4) ◽  
pp. 483-489 ◽  
Author(s):  
V. G. Klimenko ◽  
E. A. Gastilovich ◽  
S. A. Serov ◽  
R. N. Nurmukhametov
Keyword(s):  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected method for ultrafast intersystem crossing dynamics

2021 ◽  
Author(s):  
Jie Liu ◽  
Zhenggang Lan ◽  
Jinlong Yang
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Efficient Implementation ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit Coupling ◽  
Spin Orbit

We implement spin-orbit couplings (SOC) within the framework of semiempirical orthogonalization-corrected methods (OMx). The excited-state wavefunction is generated from configuration interaction with single excitations (CIS). The SOC Hamiltonian in terms...

scholarly journals The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature

2020 ◽  
Vol 74 (7) ◽  
Author(s):  
Lamia Aïssaoui ◽  
Peter J. Knowles ◽  
Moncef Bouledroua
Keyword(s):  
Low Temperature ◽  
Cross Sections ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Temperature Model ◽  
Helium Gas ◽  
Spin Orbit Interactions ◽  
High Level

Abstract The mobility of N+ ions in ground-state helium gas at very low temperature is examined with explicit inclusion of spin–orbit coupling effects. The ionic kinetics is treated theoretically with the three-temperature model. The N+–He interaction potentials, including spin–orbit coupling, are determined using high-level ab initio calculations. Then, the classical and quantal transport cross sections, both needed in the computation of the mobility coefficients, are calculated in terms of the collisional energy of the N+–He system. The numerical results, at temperature 4.3 K, show the spin–orbit interactions have negligible effect on the mobility coefficients. Graphical abstract

Spin−Orbit Coupling Induced Electron Spin Polarization:  Influence of Heavy Atom Position

1997 ◽  
Vol 119 (6) ◽  
pp. 1323-1327 ◽  
Author(s):  
Shinya Sasaki ◽  
Akio Katsuki ◽  
Kimio Akiyama ◽  
Shozo Tero-Kubota
Keyword(s):  
Spin Polarization ◽  
Electron Spin ◽  
Heavy Atom ◽  
Orbit Coupling ◽  
Electron Spin Polarization ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Atom Position

Internal heavy-atom effect on spin–orbit and vibronic–spin–orbit coupling: nπ∗ phosphorescence of 9,10-anthraquinone haloderivatives

1999 ◽  
Vol 248 (2-3) ◽  
pp. 233-246 ◽  
Author(s):  
N.V. Korol'kova ◽  
V.G. Klimenko ◽  
T.A. Kir'yanova ◽  
S.A. Serov ◽  
E.A. Gastilovich
Keyword(s):  
Heavy Atom ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Heavy Atom Effect ◽  
Atom Effect

Untersuchung zur externen Spin-Bahn-Kopplung bei aromatischen Molekülen / External Spin-Orbit-Coupling in Aromatic Molecules

1976 ◽  
Vol 31 (7) ◽  
pp. 748-753
Author(s):  
J. Friedrich ◽  
G. Weinzierl ◽  
F. Dörr
Keyword(s):  
Nuclear Charge ◽  
Heavy Atom ◽  
Orbit Coupling ◽  
Coupling Mechanism ◽  
Intermolecular Distance ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Overlap Integrals ◽  
Aromatic Molecules ◽  
Atom Effect

Abstract The influence of ethylhalogenes on the polarization of the phosphorescence of naphthalene was studied by means of the photoselection technique. It is shown that with increasing concentration and with increasing nuclear charge of the heavy atom the phosphorescence of naphthalene becomes increasingly depolarized. The influence of the external heavy atom on the Tx- and Tz- substate is stronger than on the Ty-substate. From the concentration dependence of the depolarizatign conclusions concerning the mechanism of the external spin-orbit-coupling are drawn. The dirept spin-orbit-coupling mechanism is ruled out. In the model discussed the variation of the external heavy atom effect with the intermolecular distance is related to overlap integrals.

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