An ab-initio study of HOX (where X = H, F, Cl, and Br) and YOX (where Y; = CH3) species in the Earth's atmosphere

Tyresha Pitts, Tennessee State University

Abstract

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.^

Subject Area

Chemistry

Recommended Citation

Tyresha Pitts, "An ab-initio study of HOX (where X = H, F, Cl, and Br) and YOX (where Y; = CH3) species in the Earth's atmosphere" (2015). ETD Collection for Tennessee State University. Paper AAI10003135.
http://digitalscholarship.tnstate.edu/dissertations/AAI10003135

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