The infrared spectra of some complexes of methane: an ab initio study

The infrared spectra of the 1 : 1 complexes of methane with hydrogen chloride, hydrogen sulphide and ammonia were predicted by means of a series of ab initio molecular orbital calculations, at the level of second order Moller-Plesset perturbation theory (MP2), using the 6-311++G** basis set. The results are discussed in terms of the different types and strengths of interaction involved, and will be used in the interpretation of the spectra of these species recorded in cryogenic matrices, to be reported in a forthcoming publication. (C) 1999 Elsevier Science B.V. All rights reserved.