Calculation of transient CIDEP spectra of spin-correlated radical pairs in nanotubes.

N. N. Lukzen; K. L. Ivanov; V. A. Morozov; Daniel Kattnig; Günter Grampp

doi:10.1016/j.chemphys.2006.06.014

Calculation of transient CIDEP spectra of spin-correlated radical pairs in nanotubes.

N. N. Lukzen, K. L. Ivanov, V. A. Morozov, Daniel Kattnig, Günter Grampp

Institut für Physikalische und Theoretische Chemie (6350)

Publikation: Beitrag in einer Fachzeitschrift › Artikel › Begutachtung

Abstract

The chemically induced dynamic electron polarization (CIDEP) formed by spin-correlated radical pairs in nanotubes is studied theoretically. Numerical solutions of the stochastic Liouville equation of the density operator are obtained by finite-difference methods. The nanotube is modelled as a one-dimensional nanoreactor with the relative motion of the radicals assumed to be free diffusion. The effect of the non-averaged dipole–dipole interaction of the electron spins on the CIDEP formation is studied in detail. Furthermore, the influence of the radical mobility and the nanotube orientation with respect to the external magnetic field are elucidated.

Originalsprache	englisch
Seiten (von - bis)	75-84
Fachzeitschrift	Chemical Physics
Jahrgang	328
Ausgabenummer	1-3
DOIs	https://doi.org/10.1016/j.chemphys.2006.06.014
Publikationsstatus	Veröffentlicht - 2006

Treatment code (Nähere Zuordnung)

Basic - Fundamental (Grundlagenforschung)
Theoretical

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10.1016/j.chemphys.2006.06.014

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title = "Calculation of transient CIDEP spectra of spin-correlated radical pairs in nanotubes.",

abstract = "The chemically induced dynamic electron polarization (CIDEP) formed by spin-correlated radical pairs in nanotubes is studied theoretically. Numerical solutions of the stochastic Liouville equation of the density operator are obtained by finite-difference methods. The nanotube is modelled as a one-dimensional nanoreactor with the relative motion of the radicals assumed to be free diffusion. The effect of the non-averaged dipole–dipole interaction of the electron spins on the CIDEP formation is studied in detail. Furthermore, the influence of the radical mobility and the nanotube orientation with respect to the external magnetic field are elucidated.",

author = "Lukzen, {N. N.} and Ivanov, {K. L.} and Morozov, {V. A.} and Daniel Kattnig and G{\"u}nter Grampp",

year = "2006",

doi = "10.1016/j.chemphys.2006.06.014",

language = "English",

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AU - Lukzen, N. N.

AU - Ivanov, K. L.

AU - Morozov, V. A.

AU - Kattnig, Daniel

AU - Grampp, Günter

PY - 2006

Y1 - 2006

N2 - The chemically induced dynamic electron polarization (CIDEP) formed by spin-correlated radical pairs in nanotubes is studied theoretically. Numerical solutions of the stochastic Liouville equation of the density operator are obtained by finite-difference methods. The nanotube is modelled as a one-dimensional nanoreactor with the relative motion of the radicals assumed to be free diffusion. The effect of the non-averaged dipole–dipole interaction of the electron spins on the CIDEP formation is studied in detail. Furthermore, the influence of the radical mobility and the nanotube orientation with respect to the external magnetic field are elucidated.

AB - The chemically induced dynamic electron polarization (CIDEP) formed by spin-correlated radical pairs in nanotubes is studied theoretically. Numerical solutions of the stochastic Liouville equation of the density operator are obtained by finite-difference methods. The nanotube is modelled as a one-dimensional nanoreactor with the relative motion of the radicals assumed to be free diffusion. The effect of the non-averaged dipole–dipole interaction of the electron spins on the CIDEP formation is studied in detail. Furthermore, the influence of the radical mobility and the nanotube orientation with respect to the external magnetic field are elucidated.

U2 - 10.1016/j.chemphys.2006.06.014

DO - 10.1016/j.chemphys.2006.06.014

M3 - Article

SN - 1873-4421

VL - 328

SP - 75

EP - 84

JO - Chemical Physics

JF - Chemical Physics

IS - 1-3

ER -

Calculation of transient CIDEP spectra of spin-correlated radical pairs in nanotubes.

Abstract

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