Ab initio study of the stability of the pyrophosphate multiply charged anions (P{sub}2O{sub}7){sup}(4-), (HP{sub}2O{sub}7){sup}(3-) and (H{sub}2P{sub}2O{sub}7){sup}(2-) in gas phase

摘要

Ab initio mechanical calculations were used to study the electronic stability of pyrophosphate Multiply charged anions (P{sub}2O{sub}7){sup}(4-), (HP{sub}2O{sub}7){sup}(3-) and (H{sub}2P{sub}2O{sub}7){sup}(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{sub}2O{sub}7){sup}(4-) and (HP{sub}2O{sub}7){sup}(3-) polyanions were found to be electronically very unstable. (H{sub}2P{sub}2O{sub}7){sup}(2-) dianion is predicted to be long lived species existing in meta-stable state.