Molecular quantum similarity studies and molecular properties of the Tungsten intermediates [W₆ I₁₄]^2- clusters

DOI10.1007/S10910-020-01141-2MaRDI QIDQ780346zbMATH OpenOpenAlexFDO

Authors Alejandro Morales-Bayuelo, José Catalán, Leonor Alvarado-Soto, Rodrigo Ramírez-Tagle

Publication date 15 July 2020

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-020-01141-2

zbMATH Keywords

relativistic density functional theoryluminescence propertymolecular quantum similarityTungsten intermediates \([W_6 I_{14}^{2-}\) clusters]

Mathematics Subject Classification ID

Molecular physics (81V55) Covariant wave equations in quantum theory, relativistic quantum mechanics (81R20) Computational density functional analysis in statistical mechanics (82M36)

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Cites work

• Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
• Theoretical model for the polarization molecular and Hückel treatment of phosphocyclopentadiene in an external electric field: Hirschfeld study
• Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)

Cited in

(2)

• Excited state structures projected onto two dimensions: correlations with luminescent behavior
• High inertness of W\(\@\text{Si}_{12}\) cluster toward \(\text{O}_{2}\) molecule

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