A theoretical study of the dication P22+

Publication date: Available online 17 May 2019Source: Computational and Theoretical ChemistryAuthor(s): H. HogreveAbstractEighteen electronic states of the dicationic diphosphorus P22+ and their properties are studied by ab-initio methods. The computed potential energy curves of the ground state 13Σg- and of several other states form local potential wells that are separated from the separated atoms limit by large barriers. The resulting significant lifetimes of numerous vibronic states render the system practically stable against dissociation.Graphical abstract

Source: Computational and Theoretical Chemistry - May 17, 2019 Category: Chemistry Source Type: research