Anion-ligand interactions: ab initio study of the binding of H2O,CO2 and SO2 to the nitrite ion |
| |
Authors: | A. Pullman H. Berthod |
| |
Affiliation: | Institut de Biologie Physico-Chimique, 75005-Paris, France |
| |
Abstract: | Binding enthalpies of single attachment of H2O, CO2 and SO2 to NO?2 in the gas phase are reproduced with striking accuracy by SCF ab initio computations using a minimal basis set with counterpoise correction. The positions of binding to NO?2 are predicted. The charge-transfer character of the binding, small for water, is slightly increased for CO2 and appreciable for SO2. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|