Master equation modeling of water dissociation in small ionic water clusters: Ag⁺(H₂O) _<i>n</i> , <i>n</i> = 4-6.

ABSTRACT: We model temperature-dependent blackbody infrared radiative dissociation (BIRD) rate coefficients of Ag⁺(H₂O) _n , n = 4-6, a system with loosely bound water molecules. We employ a master equation modeling (MEM) approach with consideration of absorption and emission of blackbody radiation, comparing single and multiple-well descriptions. The unimolecular dissociation rate coefficients are obtained using the Rice-Ramsperger-Kassel-Marcus (RRKM) theory, employing two approaches to model the sum of states in the transition state, the rigid activated complex (RAC) and the phase space limit (PSL) approach. A genetic algorithm is used to find structures of low-lying isomers for the kinetic modeling. We show that the multiple-well MEM approach with PS

SUBMITTER: Hutter M 

PROVIDER: S-EPMC11244579 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature