title: Vertical detachment energy of hydrated electron based on a modified form of solvent reorganization energy.
abstract: In this work, the constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation free energy and solvent reorganization energy in the process of removing the hydrated electron. Within the framework of the continuum model, a modified expression of the vertical detachment energy (VDE) of a hydrated electron in water is formulated. Making use of the approximation of spherical cavity and point charge, the variation tendency of VDE accompanying the size increase of the water cluster has been inspected. Discussions comparing the present form of the VDE and the traditional one and the influence of the cavity radius in either the fixed pattern or the varying pattern on the VDE have been made.
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, 610065, People's Republic of China.
authors.forename: Xing-Jian
authors.initials: XJ
authors.lastname: Wang
authors.forename: Quan
authors.initials: Q
authors.lastname: Zhu
authors.forename: Yun-Kui
authors.initials: YK
authors.lastname: Li
authors.forename: Xue-Min
authors.initials: XM
authors.lastname: Cheng
authors.forename: Xiang-Yuan
authors.initials: XY
authors.lastname: Li
authors.forename: Ke-Xiang
authors.initials: KX
authors.lastname: Fu
authors.forename: Fu-Cheng
authors.initials: FC
authors.lastname: He