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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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A new diabatization scheme for direct quantum dynamics: Procrustes diabatization.

Gareth W Richings¹, Scott Habershon¹

¹Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom.

The Journal of Chemical Physics

|April 24, 2020

Summary

We introduce Procrustes diabatization, a new computational method for electronic potential energy surfaces. This approach accurately models non-adiabatic dynamics by generating smooth surfaces and precise interstate couplings.

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Area of Science:

Computational chemistry
Quantum dynamics
Theoretical chemistry

Background:

Accurate modeling of molecular systems requires diabatization of electronic potential energy surfaces.
Existing methods for diabatization have limitations in generating smooth surfaces and accurately reproducing interstate couplings.

Purpose of the Study:

To present a novel diabatization scheme, Procrustes diabatization, for computational nuclear quantum dynamics.
To evaluate the performance of Procrustes diabatization against established methods.

Main Methods:

Implementation of Procrustes diabatization within direct-dynamics grid-based computational nuclear quantum dynamics methods.
Comparative calculations on LiF and the butatriene cation using Procrustes diabatization, propagation, and projection diabatization schemes.

Main Results:

Procrustes diabatization generates smooth potential energy surfaces that correctly cross at molecular geometries.
The new method accurately reproduces interstate couplings, outperforming older approaches.
Successful modeling of non-adiabatic dynamics was achieved using Procrustes diabatization.

Conclusions:

Procrustes diabatization offers a superior approach for diabatizing electronic potential energy surfaces.
This method effectively combines the advantages of previous diabatization techniques.
The accurate modeling of non-adiabatic dynamics is crucial for understanding chemical reactions.