Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory

摘要: We present a potential energy surface (PES) for the cyclotrimethylene trinitramine (RDX) dimer obtained using symmetry-adapted perturbation theory based on Kohn–Sham density functional (DFT) description of monomers [SAPT(DFT)]. More than thousand configurations were computed an augmented double-zeta-quality basis set supplemented by bond functions. The ab initio interaction energies used to obtain six-dimensional analytic fit PES. geometries and minima PES have been found from fit. decomposition into physical components provided SAPT(DFT) method has analyzed. was then in molecular dynamics simulations RDX crystal. predicted crystal is excellent agreement with experiment.