Ab initio investigation of the ground and excited states of ZrO+ and NbO+

Isuru R. Ariyarathna, Evangelos Miliordos

2020Journal of Quantitative Spectroscopy and Radiative Transfer14 citationsDOI

Topics & Concepts

Natural bond orbitalAb initioExcited stateAtomic physicsMaterials scienceExcitationElectronic structureAb initio quantum chemistry methodsComputational chemistryPhysicsDensity functional theoryChemistryMoleculeQuantum mechanicsAdvanced Chemical Physics StudiesLuminescence Properties of Advanced MaterialsInorganic Fluorides and Related Compounds