First-Principles Molecular Dynamics Simulations for Neutral p-Chloranil and Its Radical Anion

The neutral p-chloranil (2,3,5,6-tetrachloro-p-benzoquinone) and its radical anion are extensively studied by means of the Car-Parrinello projector augmented wave method which is an all-electron electronic structure method, for first-principles molecular dynamics based on the local density approximation of the density functional theory. Frequencies and eigenmodes are derived by fitting a system of harmonic oscillators to the molecular dynamics trajectories. Bond lengths and vibrational frequencies dependence on molecular ionicity are presented. Electron affinity, Coulomb repulsion and the spin-splitting parameter of p-chloranil are also estimated.

By: C. Katan (Univ. Rennes, France), P. E. Bloechl, P. Margl (Univ. of Calgary, Canada) and C. Koenig (Univ. Rennes, France)

Published in: Physical Review B, volume 53, (no 18), pages 12112-20 in 1996

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