Study of the Transition State of SnO2 Cluster with NO2 Gas Molecule via Density Functional Theory

Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO 2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO 2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 05 was used to investigate the geometrical structure of SnO 2 cluster nanostructures and the nitrogen molecule. Spectroscopic analysis of the force constant, IR, Raman scattering and reduced masses as a function of frequencies had been investigated and compared to the experimental value of longitudinal optical (LO) modes of 690[Formula: see text]cm[Formula: see text] for SnO 2 and 1600[Formula: see text]cm[Formula: see text] for NO 2 .