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

DOI10.1007/s10910-013-0182-3zbMath1312.92045MaRDI QIDQ364651

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

zbMATH Keywords

quantum similarity; Hückel method; molecular polarizability; TGSA

Mathematics Subject Classification ID

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

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Uses Software

• GAUSSIAN

Cites Work

• Primary electromagnetic field in the sea induced by a moving line of electric dipoles
• Polarization of two identical atoms in an electric field
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• Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
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