Spin Dynamics of Radical Pairs Using the Stochastic Schrodinger Equation in <i>MolSpin</i>.

ABSTRACT: The chemical reactivity of radical pairs is strongly influenced by the interactions of electronic and nuclear spins. A detailed understanding of these effects requires a quantum description of the spin dynamics that considers spin-dependent reaction rates, interactions with external magnetic fields, spin-spin interactions, and the loss of spin coherence caused by coupling to a fluctuating environment. Modeling real chemical and biochemical systems, which frequently involve radicals with multinuclear spin systems, poses a severe computational challenge. Here, we implement a method based on the stochastic Schrödinger equation in the software package MolSpin. Large electron-nuclear spin systems can be simulated efficiently, with asymmetric spin-selective recombination reactions, anisot

SUBMITTER: Pazera GJ 

PROVIDER: S-EPMC11465467 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature