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

Uttam Sharma, Tennessee State University

Abstract

The ground states of XNOy and XPOy (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 6-311++G(3df,3pd) basis set. The energetic properties of XNOy and XPOy (X = H, F, Cl, Br and y = +1, 0, −1), systems are also examined. The adiabatic ionization potentials of HNO, FNO, ClNO, and BrNO are calculated to be 235.2, 294.6, 266.7, and 253.4 kcal mol−1, respectively, while those of HPO, FPO, ClPO, and BrPO are 237.3, 274.3, 250.9, and 244.7 kcal mol−1 , respectively. Electron affinities for the XNOy and XPOy (X = H, F, Cl, Br and y = +1, 0, −1), species have also been calculated. Dissociation of HNO into H + NO will require 45.6 kcal mol−1 energy and the N-O bond energy is 228.5 kcal mol −1. Structural and energetic details of the cation and anion of XNO and XPO, using the DFT method, 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 XNO and XPO (X = H, F, Cl, Br).^

Subject Area

Chemistry, General|Chemistry, Inorganic

Recommended Citation

Uttam Sharma, "An ab initio study of XNOy and XPOy (X = H, F, Cl, Br and y = +1, 0, -1) interstellar species" (2012). ETD Collection for Tennessee State University. Paper AAI1519773.
http://digitalscholarship.tnstate.edu/dissertations/AAI1519773

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