The electronic structure of diatomic nickel oxide
Nickolas A. Joyner, João Gabriel Farias Romeu, Brian Kent, David A. Dixon
Abstract
High level calculations at the MRCI+Q and CCSD(T) levels were used to predict the spectroscopic properties and bond dissociation energy of NiO. A range of DFT functionals were tested and most did not provide good agreement.
Topics & Concepts
Diatomic moleculeNon-blocking I/OElectronic structureNickel oxideNickelBond lengthMaterials scienceComputational chemistryOxideAtomic physicsChemistryMolecular physicsCatalysisCrystallographyPhysicsMoleculeMetallurgyCrystal structureOrganic chemistryTransition Metal Oxide Nanomaterials