An ab initio study of XBOy (X =H, F, Cl, Br and y = -1, 0, +1) interstellar species

Rabia Syed, Tennessee State University

Abstract

The ground states of interstellar XBOy (X =H, F, Cl, Br and y = -1, 0, +1) systems have been examined using Ab Initio electronic structure calculations at the B3LYP level with different basis sets using Density Functional Theory (DFT). The geometries have been optimized up through the 6-311++G(3df,3pd) level and vibrational frequencies calculated using the 6++G(3df,3pd) basis set. The energetic properties of XBO y (X =H, F, Cl, Br and y = -1, 0, +1), systems are also examined. The adiabatic ionization potentials of HBO, FBO, ClBO, and BrBO are calculated to be 306.7, 301.8, 285.2, and 276.7 Kcal mol-1, respectively. Electron affinities for XBOy (X =H, F, Cl, Br and y = -1, 0, +1), species have also been calculated. They are found to be -23.5, -7.6, -4.7, and 7 Kcal mol-1 for HBO , FBO , ClBO , and BrBO respectively. Structural and energetic details of the cation and anion of XBO, using Density Functional Theory (DFT), are reported for the first time. To our knowledge, this paper also provides the first computational estimates of the structural and energetic properties of the cationic and anionic forms of the halide counterparts of XBO (X =H, F, Cl, Br).^ aOxoborane (Boron Hydroxide)^ bFluoro(oxo)borane^ cChloro(oxo)borane^ d Bromo(oxo)borane^

Subject Area

Chemistry, Physical

Recommended Citation

Rabia Syed, "An ab initio study of XBOy (X =H, F, Cl, Br and y = -1, 0, +1) interstellar species" (2014). ETD Collection for Tennessee State University. Paper AAI1557708.
http://digitalscholarship.tnstate.edu/dissertations/AAI1557708

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