NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes

Explore the Nonadiabatic Statistical Theory (NAST) package for predicting kinetics of spin-dependent processes in this 36-minute lecture by Sergey A. Yarganov from the QCHEM LAB at KNU. Delve into the comparison between statistical theory and molecular dynamics, examining their pros and cons. Investigate the AIMS dynamics approach versus statistical theory. Gain insights into the general structure of the NAST code and its applications, including intersystem crossing in tunneling regime and hydrogen-elimination desorption reaction of ethyl on Si(100). Examine multi-state reaction mechanisms and quantum tunneling concepts. Enhance your understanding of kinetics and dynamics in spin-dependent processes through this comprehensive overview of the NAST package and its theoretical foundations.

Intro
Kinetics and dynamics of spin-dependent processes
Statistical theory vs molecular dynamics
Pros and cons
AIMS dynamics vs statistical theory
Nonadiabatic statistical theory (NAST)
NAST code: General structure
ISC in tunneling regime 4000
Hydrogen-elimination desorption reaction of ethyl on Si(100)
Multi-state reaction mechanism
Summary
Quantum Tunneling