Chemical Physics Letters, Vol.397, No.4-6, 314-318, 2004
A theoretical study of the dispersion-bound silane-methane dimer
We studied six conformers of the silane-methane dimer using CCSD(T) with basis sets up to aug-cc-pVQZ. The binding energies of the conformers increase with the number of hydrogen contacts between the monomers. The most stable conformer has an eclipsed, C-3v arrangement and is bound by 0.81 kcal/mol. The use of counterpoise corrections and basis set extrapolation schemes separately give unsatisfactory binding energies. However, extrapolation of the counterpoise corrected energies provided binding energies in excellent agreement with counterpoise-corrected CCSD(T)/aug-cc-pVQZ results. (C) 2004 Elsevier B.V. All rights reserved.