Influence of Electron Correlation Effects on Calculated Properties and Vibrational Spectra of FF...NH3 and FCl...NH3 charge transfer complexes
Journal of Molecular Structure
Ab initio calculations have been performed to investigate the molecular structure and vibrational spectra of FF ⋯ NH3 and FCl ⋯ NH3 charge transfer complexes. The two dimensional potential energy surface , where X = F, Cl, is obtained by using 6–31G∗∗ and 6–311G∗∗ basis sets at the SCF level. The correlation effects are investigated at the MP2 level. The coefficients of the potential energy surface are obtained by an analytical fit to a polynomial expansion up to the fourth or sixth orders. The stretching vibrations deduced from are calculated by means of a variational treatment including a convergence study. It is shown that electron correlation effects must be taken into account to provide reliable stretching vibrations. The results are finally compared with the available experimental data.
Influence of Electron Correlation Effects on Calculated Properties and Vibrational Spectra of FF...NH3 and FCl...NH3 charge transfer complexes Z. Latajka, S. Scheiner, Y. Bouteiller, H. Ratajczak J. Mol. Struct., 1996 376 343-351.