Density functional theory and complete basis set ab initio evaluation of proton affinity for some selected chemical systems

摘要

Extensive complete basis set ab initio and density functional theory computational study of selected chemical systems were performed with target being to evaluate the most accurate computational method for the evaluation of their proton affinities. Three groups hybrid, gradient-corrected, and local density functional theory methods in combination with the 6-311G (2d, 2p) basis set were used for these studies. Selected chemical systems are hydrogen derivatives of carbon, oxygen, sulfur, nitrogen, and phosphor with their methyl derivatives. Computed proton affinities are compared with the experimental data and the accuracy of these methods was discussed.