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Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields.

Philipp Marquetand¹, Martin Richter, Jesús González-Vázquez

¹Institut für Physikalische Chemie, Friedrich-Schiller-Universität Jena, Helmholtzweg 4, 07743 Jena, Germany. p.marquetand@uni-jena.de

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Summary

This study introduces a new computational method for studying excited-state processes in molecules, incorporating spin-orbit coupling (SOC) and laser fields. This approach enables the simulation of triplet states and nonlinear laser effects, offering new insights into molecular dynamics.

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Area of Science:

Computational Chemistry
Quantum Mechanics
Molecular Dynamics

Background:

Standard ab initio molecular dynamics (MD) packages often lack spin-orbit coupling (SOC) treatment.
This limitation hinders the straightforward study of transitions to triplet states, which are crucial in many chemical systems.

Purpose of the Study:

To develop and validate a general computational framework for nonadiabatic ab initio MD that includes SOC and laser fields.
To enable the investigation of excited-state processes, particularly those involving triplet states and nonlinear laser interactions.

Main Methods:

Nonadiabatic ab initio molecular dynamics (MD) simulations.
Inclusion of spin-orbit coupling (SOC) effects.
Non-perturbative treatment of laser-molecule interactions, considering nonlinear effects like dynamic Stark shifts.

Main Results:

The developed method successfully incorporates SOC, allowing for the treatment of triplet states in MD simulations.
Nonlinear laser effects, such as dynamic Stark shifts, can be considered, influencing reaction barriers.
Simulations on the IBr molecule demonstrate the crucial role of SOC in potential energy curves and molecular dynamics, showing control over branching ratios.

Conclusions:

The new computational framework provides a powerful tool for studying complex excited-state dynamics, including those involving triplet states.
The ability to model laser-induced effects opens possibilities for controlling chemical reactions using light.
This method advances the understanding of molecular behavior under exotic conditions, with potential applications in photochemistry and materials science.