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A diabatization method based upon integrating the diabatic potential gradient difference.

Fengyi Li^1,2, Xiaoxi Liu^1,2, Haitao Ma¹

¹Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China. mht@iccas.ac.cn.

Physical Chemistry Chemical Physics : PCCP

|April 24, 2024

Summary

This summary is machine-generated.

Researchers developed a new diabatization method to construct diabatic potential energy matrices (DPEMs). This approach accurately transforms adiabatic energies and handles derivative-coupling fluctuations near conical intersections for improved nonadiabatic process descriptions.

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Area of Science:

Quantum Chemistry
Chemical Dynamics
Computational Chemistry

Background:

Diabatic Potential Energy Matrices (DPEMs) are crucial for describing nonadiabatic chemical dynamics.
Accurate adiabatic-to-diabatic transformations are challenging, especially near conical intersections (CIs).
Existing methods struggle with derivative-coupling fluctuations.

Purpose of the Study:

To develop a novel, high-precision scheme for constructing DPEMs.
To improve the handling of derivative-coupling fluctuations in adiabatic-to-diabatic transformations.
To apply the new scheme to the Na(3p) + H2 reaction and validate its effectiveness.

Main Methods:

A new diabatization method integrating diabatic potential gradient differences.
High-precision adiabatic-to-diabatic transformations.
Application to Na(3p) + H2 reaction using neural network fitting.
Quantum dynamical calculations for validation.

Main Results:

Successfully constructed a DPEM for the Na(3p) + H2 reaction.
The new method effectively handles derivative-coupling fluctuations near CIs.
Quantum dynamical calculations show good agreement between the new and benchmark DPEMs.
The developed DPEM accurately describes nonadiabatic processes.

Conclusions:

The proposed diabatization scheme offers a robust method for DPEM construction.
This approach enhances the accuracy of nonadiabatic dynamics simulations.
The method is particularly advantageous for systems with complex electronic structures and CIs.