J.H. Stathis, R. Bolam, et al.
INFOS 2005
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. © 1996 The American Physical Society.
J.H. Stathis, R. Bolam, et al.
INFOS 2005
Gregory Czap, Kyungju Noh, et al.
APS Global Physics Summit 2025
R. Ghez, J.S. Lew
Journal of Crystal Growth
T.N. Morgan
Semiconductor Science and Technology