Effect of Duschinskii Rotations on Spin-Dependent Electron Transfer Dynamics

Area of Science:

• Quantum mechanics
• Chemical physics
• Condensed matter physics

Background:

• Spin-dependent electron transfer is crucial for molecular magnetism and spintronics.
• Understanding nuclear motion's influence on spin dynamics is essential for controlling spin polarization.

Purpose of the Study:

• To investigate the impact of Duschinskii rotations on spin-dependent electron transfer dynamics.
• To model spin-orbit coupling effects in a two-level system interacting with entangled normal modes.

Main Methods:

• Propagating dynamics for a two-level model system.
• Incorporating position-dependent, complex-valued interstate coupling due to spin-orbit coupling.
• Utilizing Brownian oscillators with Duschinskii rotations to model nuclear motion.

Main Results:

• Duschinskii rotations lead to entangled normal modes in the coupled system.
• Marked increases in transient spin polarization were observed compared to systems with simple harmonic oscillators.
• The complex-valued, position-dependent coupling significantly influences spin dynamics.

Conclusions:

• Nuclear motion, particularly with Duschinskii rotations, plays a vital role in enhancing spin polarization.
• The findings are relevant for modeling chiral induced spin selectivity (CISS) effects.
• This work provides insights into controlling spin polarization through molecular vibrations.