Theoretical model for the polarization molecular and Hückel treatment of phosphocyclopentadiene in an external electric field: Hirschfeld study

DOI10.1007/S10910-013-0182-3zbMATH Open1312.92045OpenAlexW2004738811MaRDI QIDQ364651FDOQ364651

Authors: Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes 

Publication date: 9 September 2013

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

Full work available at URL: https://doi.org/10.1007/s10910-013-0182-3

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zbMATH Keywords

quantum similaritymolecular polarizabilityTGSAHückel method

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cites Work

• Title not available (Why is that?)
• Title not available (Why is that?)
• A mathematical discussion on density and shape functions, vector semispaces and related questions
• Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
• Title not available (Why is that?)
• Primary electromagnetic field in the sea induced by a moving line of electric dipoles
• Polarization of two identical atoms in an electric field

Cited In (6)

• Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
• Graph derivative indices interpretation from the quantum mechanics perspective
• Quantifying the distortion by spin-orbit and spin-spin coupling in molecular clusters using molecular quantum similarity
• Molecular quantum similarity studies and molecular properties of the Tungsten intermediates \([\hbox{W}_6 \hbox{I}_{14}]^{2-}\) clusters
• A possible way to quantify the \textit{philicity} using molecular quantum similarity and chemical reactivity indices
• Correlation between Fourier series expansion and Hückel orbital theory

Uses Software

• GAUSSIAN

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