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Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition.

Meiyi Liu1, Xin Chen1, Adam Grofe1

  • 1Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry , Jilin University , Changchun , Jilin Province 130023 , China.

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A new generalized diabatic-at-construction (GDAC) method transforms adiabatic potential energy surfaces into a diabatic representation. This approach aids in defining charge-localized states for electron and proton-coupled electron transfer reactions.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Adiabatic potential energy surfaces are crucial for understanding chemical reactions.
  • Transforming these surfaces to a diabatic representation simplifies complex electronic structures.
  • Existing adiabatic-to-diabatic transformation methods have limitations, particularly with property restraints.

Purpose of the Study:

  • To present a novel generalized diabatic-at-construction (GDAC) procedure.
  • To transform adiabatic potential energy surfaces into a diabatic representation using generalized singular value decomposition.
  • To provide a method for defining charge-localized states in electron transfer studies.

Main Methods:

  • Utilizing localized, valence bond-like configuration state functions (DAC) as basis states.
  • Determining adiabatic ground and excited states via multistate density functional theory (MSDFT).
  • Employing generalized singular value decomposition for the adiabatic-to-diabatic transformation.

Main Results:

  • The GDAC method is demonstrated to be effective in diabatizing potential energy surfaces.
  • Applications include a model bond dissociation, ammonia dimer photodissociation, and lithium hydride dissociation.
  • The method successfully handles complex systems with avoided curve crossings and conical intersections.

Conclusions:

  • The GDAC diabatization method offers a new direction for transforming adiabatic surfaces.
  • It provides a valuable tool for studying charge localization in electron transfer reactions.
  • The approach is applicable to various chemical systems, including those in biological contexts like proteins.