First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anionReport as inadecuate




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1 GMCM - Groupe matière condensée et matériaux 2 IBM Research Laboratory Zurich 3 University of Calgary

Abstract : The neutral p -chloranil ~ 2,3,5,6-tetrachloro- p -benzoquinone ! and its radical anion have been extensively studied using 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 density functional theory. Frequencies and eigenmodes are derived by fitting a system of harmonic oscillators to the molecular- dynamics trajectories. The dependence of the bond lengths and vibrational frequencies on the molecular ionicity is discussed, and the electron affinity, Coulomb repulsion, and the spin-splitting parameter of p -chloranil are also derived.





Author: Claudine Katan - P. E. Blöchl - P. Margl - Christiane Koenig -

Source: https://hal.archives-ouvertes.fr/



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