Spin-Orbit Interactions in Ultrafast Molecular Processes

We investigate spin-orbit interactions in ultrafast molecular processes employing the exact factorization of the electron-nuclear wave function. We revisit the original derivation by including spin-orbit coupling, and show how the dynamics driven by the time-dependent potential energy surface allevi...

Full description

Saved in:
Bibliographic Details
Published in:Physical review letters 2020-01, Vol.124 (3), p.033001-033001, Article 033001
Main Authors: Talotta, Francesco, Morisset, Sabine, Rougeau, Nathalie, Lauvergnat, David, Agostini, Federica
Format: Article
Language:English
Subjects:
Chemical Sciences
Coupling (molecular)
or physical chemistry
Orbital mechanics
Potential energy
Spin dynamics
Spin-orbit interactions
Theoretical and
Time dependence
Wave functions
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We investigate spin-orbit interactions in ultrafast molecular processes employing the exact factorization of the electron-nuclear wave function. We revisit the original derivation by including spin-orbit coupling, and show how the dynamics driven by the time-dependent potential energy surface alleviates inconsistencies arising from different electronic representations. We propose a novel trajectory-based scheme to simulate spin-forbidden non-radiative processes, and we show its performance in the treatment of excited-state dynamics where spin-orbit effects couple different spin multiplets.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.124.033001