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Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity

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Abstract

The manuscript discusses the concepts of spin–orbit and spin–spin coupling in atomic physics and Molecular Quantum Similarity (MQS) in molecular clusters. spin–orbit and spin–spin coupling arises from the interaction between an electron's spin and its motion around the nucleus and electron–electron interaction and plays a crucial role in determining energy levels and spectral lines in atoms with heavy nuclei. On the other hand, MQS is a computational approach to compare the electronic density distributions in different molecular systems. In this order of ideas, the study aims to answer questions about electronic and structural differences caused by the spin–orbit and spin–spin coupling from the initial geometry [Steradians (SR) geometry] using the MQS framework. The MQS is based on the Molecular Quantum Similarity Measure (MQSM) using different positive operators such as Dirac delta and Coulomb operators to quantify the similarity between molecular systems. The paper presents tables with MQSM indices and Euclidean distances for different molecular clusters using initial geometry vs. geometry involved spin–orbit and spin–spin coupling. The scalar, spin–orbit and spin–spin relativistic coupling were incorporated using Amsterdam Density Functional code. The results show significant coupling of spin–orbit and spin–spin coupling on the similarity measures between different molecules. The manuscript suggests that understanding the relationship between spin–orbit and spin–spin coupling and quantum similarity could lead to deeper insights into electronic interactions in complex molecular systems and has potential applications in quantum mechanics and molecular physics.

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Acknowledgements

A. Morales-Bayuelo thanks to the Universidad del Sinú, Sectional Cartagena.

Funding

This study was granted by UNISINU-2023-I.

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  1. Grupo GENOMA, Escuela de Medicina, Universidad del Sinú-EBZ, Cartagena, Colombia

    Alejandro Morales-Bayuelo

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  1. Alejandro Morales-Bayuelo
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Correspondence to Alejandro Morales-Bayuelo.

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Morales-Bayuelo, A. Quantifying the distortion by spin–orbit and spin–spin coupling in molecular clusters using Molecular Quantum Similarity. J Math Chem 62, 591–605 (2024). https://doi.org/10.1007/s10910-023-01552-x

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