Ab initio study of the stability of the pyrophosphate multiply charged anions P_2O_7~(4-), HP_2O_7~(3-) and H_2P_2O_7~(2-) in gas phase

摘要

Ab initio mechanical calculations were used to study the electronic stability of pyrophosphate Multiply charged anions P_2O_7~(4-), HP_2O_7~(3-) and H_2P_2O_7~(2-) in isolated state. Our investigation involves the study of the stability of these anionic systems to the loss of an electron and with respect to dissociation. P_2O_7~(4-) and HP_2O_7~(3-) polyanions were found to be electronically very unstable. H_2P_2O_7~(2-) dianion is predicted to be long lived species existing in meta-stable state.