Intersystem Electron-Transfer in Di-hydrated Iodide Anion

Abstract

e − W2( 2 S1/2)] are studied by using ab initio methods. This study is interesting and important in order to understand the formation mechanism and stabilization of electron-water dimer, the relationships between anion-water and electronwater dimer, and the electronic properties and phenomena of solvated or hydrated anions and electrons. The structures of di-hydrated iodide 17 and electron 6 previously studied at B3LYP/6-311++G**, B3LYP/6-311++G** [sp] and MP2/aug-cc-pVDZ+(2s2p/2s) levels were adapted in this study. The extra diffuse functions in brackets and parentheses have the exponent values scaled by 1/8 from those of the outermost basis functions in conventional basis sets. The CTTS energies of halide-water clusters were predicted at the RPA-B3LYP/6-311++G**, CIS/6-311++ G**(sp) and CIS/aug-cc-pVDZ+(2s2p/2s) levels of theory. The IR spectra were calculated at B3LYP/6-311++G**(sp), MP2/6-311++G**(sp), CIS/6-311++G**(sp), MP2/aug-ccpVDZ+(2s2p/2s), and CIS/aug-cc-pVDZ+(2s2p/2s) levels of theory. All calculations were performed by using a Gaussian 03 suite of programs. 29 Some important figures