Consistent Anisotropic Repulsions for Simple Molecules
Sorin Bastea, Francis H. Ree
Abstract
We extract atom-atom potentials from the effective spherical potentials that suc cessfully model Hugoniot experiments on molecular fluids, e.g., O2 and N2. In the case of O2 the resulting potentials compare very well with the atom-atom potentials used in studies of solid-state propertie s, while for N2 they are considerably softer at short distances. Ground state (T=0K) and room temperatu re calculations performed with the new N-N potential resolve the previous discrepancy between experimental and theoretical results.
Create a lesson
Related papers
A Gaussian process coarse-grained potential for Na-montmorillonite
Yalda Pedram, Yaoting Zhang, Laurent Brochard et al.
First-principles theory of phonon renormalization from nonlinear electron-phonon interactions
Florian Kluibenschedl, Matthew Houtput, Jacques Tempere et al.
Spin-Lattice Dynamics and Interactions in Magnonic Spinels
Hari Paudyal, Yuri Suzuki, Michael E. Flatté et al.
Magnon-Phonon Dynamics in Multidimensional Antiferromagnetic Oxides
Yogendra Limbu, Michael E. Flatté, Durga Paudyal
Strain-Induced Metal-to-Insulator Transition in Antiferromagnetic SrCrO3 Thin Films
S. Jöhr, A. Carta, J. Moreno et al.
Tuning the Coercive Field in Ferroelectric Hf0.5Zr0.5O2-Al2O3 Heterostructures via Interfacial Charge Dynamics
Marshall B. Frye, Chanyoung Kim, Jeong-Woo Sun et al.