title: Excess dielectron in an ionic liquid as a dynamic bipolaron.
abstract: We report an ab initio molecular dynamics simulation study on the accommodation of a dielectron in a pyridinium ionic liquid in both the singlet and triplet state. In contrast to water and liquid ammonia, a dielectron does not prefer to reside in cavity-shaped structures in the ionic liquid. Instead, it prefers to be distributed over more cations, with long-lived diffuse and short-lived localized distributions, and with a triplet ground state and a low-lying, open-shell singlet excited state. The two electrons evolve nonsynchronously in both states via a diffuse-versus-localized interconversion mechanism that features a dynamic bipolaron with a modest mobility, slightly lower than a hydrated electron. This work presents the first detailed study on the structures and dynamics of a dielectron in ionic liquids.
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, People's Republic of China.
authors.forename: Jinxiang
authors.initials: J
authors.lastname: Liu
authors.forename: Zhiping
authors.initials: Z
authors.lastname: Wang
authors.forename: Meng
authors.initials: M
authors.lastname: Zhang
authors.forename: Robert I
authors.initials: RI
authors.lastname: Cukier
authors.forename: Yuxiang
authors.initials: Y
authors.lastname: Bu