An ab-initio study of HOX (where X = H, F, Cl, and Br) and YOX (where Y; = CH3) species in the Earth's atmosphere
Ab-initio calculations are being carried out to determine the geometries and energetics for the XOH and YOX systems (where X = H, F, Cl, Br and Y= CH3) using GAUSSIAN09 program. Optimizations are being performed using Density Functional Theory (DFT). The hybrid functional method B3LYP (Becke’s non local three parameter exchange with Lee-Yang-Parr correlation functional) is being used in conjunction with 6-31G(d), 6-311G(d,p), and 6-311++G(3df,3dp) polarized basis sets. Vibrational frequencies are also being computed for all the optimized geometries. Relative stabilities of the molecules will be predicted on the basis of comparison of their calculated energies.
"An ab-initio study of HOX (where X = H, F, Cl, and Br) and YOX (where Y; = CH3) species in the Earth's atmosphere"
ETD Collection for Tennessee State University.