Ab initio and density functional calculations of mean-square amplitudes of vibration for benzene and cubane

Abstract

Mean-square amplitudes of vibration were calculated using ab initio and density functional methods for benzene and cubane. Both 6-31G ∗ and 6-311G ∗∗ basis sets were employed. It was found that significant improvements were achieved when electron correlation was introduced, even if only at the local density functional level. The mean-square amplitudes calculated were not effected by the basis set used for benzene and slightly improved for the highly strained cubane molecule when the larger basis set was used. An attempt was also made to improve the calculated mean-square amplitudes by making use of scale factors found in the literature, which were developed to improve the calculated frequencies. It was found that only the SCF mean-square amplitudes were significantly improved.