Intramolecular steric and relaxation analysis of nitrogen clusters

Abstract

Electron deformation density analysis were performed for ten nitrogen clusters NX (X = 4–12,14), where multiple types of fragmentations were considered for each cluster as interaction between a single isolated nitrogen molecule and the rest of cluster. Two components of electronic deformation density including steric or kinetic energy pressure and orbital relaxation were analyzed to reveal deformation density distributions and the corresponding displaced charges as quantitative description. Results show dominance of relaxation over steric interaction from both qualitative and quantitative displaced charges standpoints. Topological analysis of deformation density is also accomplished and critical points and steric paths were identified.