A diabatization protocol that includes spin-orbit coupling

Area of Science:

• Computational chemistry
• Theoretical chemistry

Background:

• Spin-orbit coupling (SOC) is crucial for understanding electronic structures and dynamics, especially in systems with heavy atoms.
• Accurate calculation of SOC requires sophisticated theoretical methods, often posing computational challenges.

Purpose of the Study:

• To present a novel and efficient diabatization protocol for calculating spin-orbit couplings.
• To demonstrate the protocol's robustness and applicability to chemically relevant systems.

Main Methods:

• Combines the model space diabatization scheme with a mean-field treatment for spin-orbit coupling.
• Applies the protocol to calculate diabatic spin-orbit matrix elements for PH3+, AsH3+, and SbH3+.

Main Results:

• The protocol is highly efficient and user-friendly.
• Successfully calculated diabatic spin-orbit matrix elements for the target molecules.
• Captured the geometry dependence of spin-orbit couplings.

Conclusions:

• The developed diabatization protocol is a robust and efficient tool for studying spin-orbit couplings.
• Provides insights into the origin of geometry dependence in spin-orbit couplings through wave function analysis.