A theoretical library of N1s core binding energies of polynitrogen molecules and ions in the gas phase
Xinzhe Du, Sheng-Yu Wang, Minrui Wei, Junrong Zhang, Guoyan Ge, Weijie Hua
Abstract
A theoretical library of N1s core binding energies was constructed at the BP86-ΔKS level for ∼70 common polynitrogen molecules and ions as building blocks of high energy-density compounds.
Topics & Concepts
X-ray photoelectron spectroscopyChemistryProtonationBinding energyIonic bondingMoleculeIonSubstituentDensity functional theoryImineOxidation stateHydrogen bondCrystallographyComputational chemistryStereochemistryAtomic physicsOrganic chemistryPhysicsCatalysisNuclear magnetic resonanceAdvanced Chemical Physics StudiesElectron and X-Ray Spectroscopy TechniquesInorganic Fluorides and Related Compounds