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Article: Scientists at University of Vigo detail research in chemical theory and computation.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
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"Conjugated circuits have been employed to accurately reproduce the aromatic stabilization, London susceptibility, and ring current maps in polycyclic aromatic hydrocarbons, PAHs, focusing on polybenzenoids. Starting from a wave function ansatz, constructed as a superposition of Kekule valence bond structures, the conjugated circuit resonance energy is derived using the second quantization formulation," scientists in Vigo, Spain report.
"Approximated expressions for the resonance energy, London susceptibility, and ring electron current intensity have been obtained. In these expressions, the benzene molecule is employed as a reference for the calculation in a ...