Ab initio study of the geometry, vibrational frequency, and relative energy of atmospheric CH3OXy (X = H, F, Cl, Br, and y = -1, 0, +1) species

Sajad Ali Najam Wadees, Tennessee State University

Abstract

The gaseous CH3OXy (X = H, F, Cl, Br, and y = -1, 0, +1) molecules play a significant role in depleting the ozone layer in the Earth's stratosphere. Consequently, the properties of the atmospheric CH3OXy (X = H, F, Cl, Br, and y = -1, 0, +1) species at the ground state have been examined theoretically under the atmospheric conditions (0 Kelvin and 1.0 atm). The geometries, vibrational frequencies, and relative energies have been calculated using the Gaussian 09 program and ab initio electronic structure method. The calculations were performed at the B3LYP level of theory in conjunction with different basis sets. The basis sets used to compute structure, frequency, and energy are the 6-31G(d), 6-311G(d,p), 6-311++G(2d,2p), and 6-311++G(3df,3pd). The geometric parameters (bond length and bond angles) have been optimized up through the 6-311++G(3df,3pd) level of theory, and the vibrational frequencies have been calculated according to optimized geometries for each basis set. The energetic properties of atmospheric CH3OXy (X = H, F, Cl, Br, and y = -1, 0, +1) species have been also examined to determine their relative stability. The results obtained will shed light on the atmospheric significance of the CH3OXy (X = H, F, Cl, Br, and y = -1, 0, +1) species.^

Subject Area

Atmospheric chemistry|Chemistry

Recommended Citation

Sajad Ali Najam Wadees, "Ab initio study of the geometry, vibrational frequency, and relative energy of atmospheric CH3OXy (X = H, F, Cl, Br, and y = -1, 0, +1) species" (2015). ETD Collection for Tennessee State University. Paper AAI1592037.
http://digitalscholarship.tnstate.edu/dissertations/AAI1592037

Share

COinS