Ab initio MO study on electron transfer in gas-phase hydrated clusters: O/sub 2//sup -/(H/sub 2/O)/sub n/ + O/sub 2/. -->. O/sub 2/ + O/sub 2//sup -/(H/sub 2/O)/sub n/ (n = 0, 1, and 2)

Journal Article · Thu Jan 15 00:00:00 EST 1987 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100286a030· OSTI ID:7149239

Ohta, K; Morokuma, K

The electron-transfer reaction between O/sub 2/ and O/sub 2//sup -/ in hydrated gas-phase cluster has been studied with the ab initio MO method. The electronic part of the electron-transfer matrix element depends mainly on the conformation of the solute O/sub 2/O/sub 2//sup -/ transition state and is not much influenced by the solvent water molecules. On the other hand, the barrier height of the reaction increases with the number of the hydrating water molecules and controls a gradual decrease of the electron-transfer rate upon hydration.

• Research Organization: Institute for Molecular Science, Okazaki, Japan
• OSTI ID: 7149239
• Journal Information: J. Phys. Chem.; (United States), Vol. 91:2
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
GASES
ELECTRON TRANSFER
OXYGEN
HYDRATION
ION PAIRS
HARTREE-FOCK METHOD
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
QUANTUM MECHANICS
THEORETICAL DATA
DATA
ELEMENTS
FLUIDS
INFORMATION
MATHEMATICAL MODELS
MECHANICS
NONMETALS
NUMERICAL DATA
SOLVATION
400201* - Chemical & Physicochemical Properties