Prediction for Binding Patterns of Alkali Metal Iodides with Polymeric Materials: A Theoretical Study

초록

Binding patterns of alkali metal iodides (Li, NaI, and KI) with polymeric materials are estimated theoretically at B3LYP level of theory with 6-311++G(d,p) basis set except for iodine. For iodine, a standard TZ quality basis set (SV4PP), which is developed by Jan Anderzelm and coworkers, added by two D polarization functions with exponents of 0.30 and 0.08, respectively and one SP diffuse function with exponent of 0.025 is used.