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Are the Lennard-Jones potential parameters endowed with transferability? Lessons learnt from noble gases

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Published/Copyright: September 22, 2025
Pure and Applied Chemistry
From the journal Pure and Applied Chemistry Volume 97 Issue 11

Abstract

Although the accuracy of first-principles calculations makes them ideal for modeling noncovalent interactions, their high computational cost limits their applicability to moderate system sizes. Analytic potentials have emerged as an excellent means of modeling large-scale systems because of their simplicity and computational efficiency. However, the effectiveness of the analytic potentials depends heavily on the choice and the transferability of their parameters. Herein, employing noble gases as a testbed, we embarked on assessing the transferability of parameters of two widely used pair potentials, Lennard-Jones (LJ) and improved Lennard-Jones (ILJ) potentials. We established the inadequacy of the various traditional combination rules for the LJ potential in describing noble gas heterodimer interactions. The potentials that are parametrized against benchmark CCSD(T) calculations for noble gas homodimers and heterodimers failed to accurately describe the interactions in dimers of noble gas dimers. However, a parametrization of the LJ and the ILJ potentials against reference electronic structure calculations describing noble gas dimer-dimer interactions was found to be effective. The ILJ potential consistently exhibited improved accuracy over the LJ potential. Our study showcases the non-transferability of the LJ and the ILJ parametrizations developed for the elementary pairwise interactions to the description of complex chemical systems.

Keywords: Coupled cluster theory; improved Lennard-Jones potential; noble gas dimers; quantum science and technology; transferability of force fields
Corresponding author: Rotti Srinivasamurthy Swathi, School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM), Thiruvananthapuram, 695 551, India, e-mail:
Article note: A collection of invited papers to celebrate the UN’s proclamation of 2025 as the International Year of Quantum Science and Technology.

Funding source: Science and Engineering Research Board

Award Identifier / Grant number: CRG/2022/006873

Acknowledgments

The authors acknowledge use of the Padmanabha cluster at the Centre for High-performance Computing at IISER TVM. R.S.S. acknowledges the Science and Engineering Research Board (SERB), Government of India for financial support of this work, through the SERB Core Research Grant (CRG/2022/006873). Niha thanks DST-INSPIRE and M.R. thanks IISER TVM for the fellowships. The authors are grateful to Akhil K. for graphical support.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: The manuscript was written through contributions of all the authors. All the authors have given approval to the final version of the manuscript.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Conflict of interest: The authors state no conflict of interest.

  6. Research funding: Science and Engineering Research Board (SERB), Government of India (CRG/2022/006873)

  7. Data availability: Not applicable.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/pac-2025-0488).

Received: 2025-04-21
Accepted: 2025-09-03
Published Online: 2025-09-22
Published in Print: 2025-11-25

© 2025 IUPAC & De Gruyter

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  8. Are the Lennard-Jones potential parameters endowed with transferability? Lessons learnt from noble gases
  9. Quantum mechanics and human dynamics
  10. Quantum chemistry and large systems – a personal perspective
  11. The organic chemist and the quantum through the prism of R. B. Woodward
  12. Relativistic quantum theory for atomic and molecular response properties
  13. A chemical perspective of the 100 years of quantum mechanics
  14. Methylene: a turning point in the history of quantum chemistry and an enduring paradigm
  15. Quantum chemistry – from the first steps to linear-scaling electronic structure methods
  16. Nonadiabatic molecular dynamics on quantum computers: challenges and opportunities
  17. Research Articles
  18. Alzheimer’s disease – because β-amyloid cannot distinguish neurons from bacteria: an in silico simulation study
  19. Molecular electrostatic potential as a guide to intermolecular interactions: challenge of nucleophilic interaction sites
  20. Photophysical properties of functionalized terphenyls and implications to photoredox catalysis
  21. Combining molecular fragmentation and machine learning for accurate prediction of adiabatic ionization potentials
  22. Thermodynamic and kinetic insights into B10H14 and B10H14 2−
  23. Quantum origin of atoms and molecules – role of electron dynamics and energy degeneracy in atomic reactivity and chemical bonding
  24. Clifford Gaussians as Atomic Orbitals for periodic systems: one and two electrons in a Clifford Torus
  25. First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries
  26. Erratum
  27. Erratum to: Furanyl-Chalcones as antimalarial agent: synthesis, in vitro study, DFT, and docking analysis of PfDHFR inhibition
https://doi.org/10.1515/pac-2025-0488
Keywords for this article
Coupled cluster theory; improved Lennard-Jones potential; noble gas dimers; quantum science and technology; transferability of force fields

Articles in the same Issue

  1. Frontmatter
  2. IUPAC Recommendations
  3. Experimental methods and data evaluation procedures for the determination of radical copolymerization reactivity ratios from composition data (IUPAC Recommendations 2025)
  4. IUPAC Technical Reports
  5. Kinetic parameters for thermal decomposition of commercially available dialkyldiazenes (IUPAC Technical Report)
  6. FAIRSpec-ready spectroscopic data collections – advice for researchers, authors, and data managers (IUPAC Technical Report)
  7. Review Articles
  8. Are the Lennard-Jones potential parameters endowed with transferability? Lessons learnt from noble gases
  9. Quantum mechanics and human dynamics
  10. Quantum chemistry and large systems – a personal perspective
  11. The organic chemist and the quantum through the prism of R. B. Woodward
  12. Relativistic quantum theory for atomic and molecular response properties
  13. A chemical perspective of the 100 years of quantum mechanics
  14. Methylene: a turning point in the history of quantum chemistry and an enduring paradigm
  15. Quantum chemistry – from the first steps to linear-scaling electronic structure methods
  16. Nonadiabatic molecular dynamics on quantum computers: challenges and opportunities
  17. Research Articles
  18. Alzheimer’s disease – because β-amyloid cannot distinguish neurons from bacteria: an in silico simulation study
  19. Molecular electrostatic potential as a guide to intermolecular interactions: challenge of nucleophilic interaction sites
  20. Photophysical properties of functionalized terphenyls and implications to photoredox catalysis
  21. Combining molecular fragmentation and machine learning for accurate prediction of adiabatic ionization potentials
  22. Thermodynamic and kinetic insights into B10H14 and B10H14 2−
  23. Quantum origin of atoms and molecules – role of electron dynamics and energy degeneracy in atomic reactivity and chemical bonding
  24. Clifford Gaussians as Atomic Orbitals for periodic systems: one and two electrons in a Clifford Torus
  25. First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries
  26. Erratum
  27. Erratum to: Furanyl-Chalcones as antimalarial agent: synthesis, in vitro study, DFT, and docking analysis of PfDHFR inhibition
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