{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Hutter M"],"funding":["Austrian Science Fund FWF"],"pagination":["22185-22194"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11244579"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["14(31)"],"pubmed_abstract":["We model temperature-dependent blackbody infrared radiative dissociation (BIRD) rate coefficients of Ag<sup>+</sup>(H<sub>2</sub>O) <sub><i>n</i></sub> , <i>n</i> = 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"],"journal":["RSC advances"],"pubmed_title":["Master equation modeling of water dissociation in small ionic water clusters: Ag&lt;sup&gt;+&lt;/sup&gt;(H&lt;sub&gt;2&lt;/sub&gt;O) &lt;sub&gt;&lt;i&gt;n&lt;/i&gt;&lt;/sub&gt; , &lt;i&gt;n&lt;/i&gt; = 4-6."],"pmcid":["PMC11244579"],"funding_grant_id":["W 1259"],"pubmed_authors":["Schopfer G","Hutter M","Salzburger M","Oncak M","Beyer MK"],"additional_accession":[]},"is_claimable":false,"name":"Master equation modeling of water dissociation in small ionic water clusters: Ag&lt;sup&gt;+&lt;/sup&gt;(H&lt;sub&gt;2&lt;/sub&gt;O) &lt;sub&gt;&lt;i&gt;n&lt;/i&gt;&lt;/sub&gt; , &lt;i&gt;n&lt;/i&gt; = 4-6.","description":"We model temperature-dependent blackbody infrared radiative dissociation (BIRD) rate coefficients of Ag<sup>+</sup>(H<sub>2</sub>O) <sub><i>n</i></sub> , <i>n</i> = 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","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Jul","modification":"2026-06-03T00:32:20.939Z","creation":"2025-02-19T02:33:35.817Z"},"accession":"S-EPMC11244579","cross_references":{"pubmed":["39005253"],"doi":["10.1039/d4ra03518f"]}}