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Bond Energy Density Analysis Combined with Informatics Technique.

Hiromi Nakai1,2,3, Junji Seino2,4, Kairi Nakamura1

  • 1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering , Waseda University , Tokyo 169-8555 , Japan.

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Summary

This study enhances bond energy density analysis to accurately calculate bond energies and bond dissociation energies for all interatomic interactions. The improved method overcomes overfitting issues, ensuring reliable estimations for diverse chemical bonds.

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Area of Science:

  • Computational chemistry
  • Theoretical chemistry

Background:

  • Bond energy density analysis is a valuable two-body energy decomposition scheme.
  • Existing methods face challenges in accurately assessing weak interactions and preventing overfitting.

Purpose of the Study:

  • To extend bond energy density analysis by refining constraint conditions and incorporating informatics techniques.
  • To develop a robust scheme for evaluating bond energies (BEs) and bond dissociation energies (BDEs) for all interatomic pairs, including weak interactions.

Main Methods:

  • Revisiting constraint conditions and employing informatics techniques to enhance the two-body energy decomposition scheme.
  • Adopting the least absolute shrinkage and selection operator (LASSO) technique to mitigate overfitting in the derived linear equations.
  • Performing numerical assessments on C-C and C-H bonds in hydrocarbons and 44 chemical bonds in small molecules.

Main Results:

  • The enhanced scheme successfully evaluates bond energies (BEs) for both strong chemical bonds and weak through-space/bond interactions.
  • The least absolute shrinkage and selection operator (LASSO) technique effectively addresses the overfitting problem associated with weak interaction components.
  • Statistical analysis of bond dissociation energy (BDE) estimations demonstrates the high accuracy of the developed scheme.

Conclusions:

  • The extended bond energy density analysis provides an accurate and reliable method for calculating bond energies and bond dissociation energies.
  • The integration of informatics techniques, particularly LASSO, significantly improves the robustness and applicability of energy decomposition analysis.
  • This work offers a powerful computational tool for understanding interatomic interactions across a wide range of chemical systems.