STRENGTH AND DIRECTIONALITY OF THE SP(3))-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-S(SP(3)) INTERACTION - AN AB-INITIO STUDY USING THE H2S-CENTER-DOT-CENTER-DOT-CENTER-DOT-CH4 MODEL COMPLEX

Using the MP2 and MP4 methods and extended basis sets. the potential e nergy surface of the H2S ... CH4 complex was examined to locate all it s minimum energy conformations. Two minima. are found, characterized b y C-H ... S and S-H ... C intermolecular contacts: at the MP2 level, t he basis-set superposition error-corrected interaction energy is -0.42 and -0.84 kcal/mol, respectively, similar to the MP2 values previousl y found for the C-H ... S interactions (-0.49 and -0.72 kcal/mol). The anistropy of the C-H ... S interaction is also studied. (C) 1997 Else vier Science B.V.