Ground and Excited State Reactions of Phosphonofluoridic Acids and their Isomers and Esters. Theoretical Studies of Novel Silicon-Containing Compounds

摘要

Several goals of the original proposal have been attained. The fundamental nature of the Phosphorus oxygen bond is now clearly understood, and the effect of key substituents, such as Fluorine, Methyl, and Hydroxyl has been established. The ground state potential energy surface of the parent Phosphoric molecule have been established. The potential energy surfaces for many of the low-lying excited states of the parent molecule, within the original C3v symmetry, have been investigated, and most of these are found to be dissociative to phosphine and atomic oxygen. The vertical excited states of the mono-substituted species have been characterized, and the ground and excited states of the corresponding free radicals have been investigated. The nature of the acid HPOOH, its dissociated anions, and the corresponding sulfur analogs have been established.