Nature of stationary points on CNDO/2 energy hypersurfaces of van der Waals molecules formed by polar molecules

Abstract

An attempt was made to find a complete set of stationary points on CNDO/2 energy hypersurface for five molecular complexes. Diagonalization of Hessian matrices served for analysis of the nature of stationary points which permits to distinguish between relative minima and saddle points. The total number of stationary points and real minima of the individual complexes is indicated in parentheses: (HF)2 (8, 1); (H2O)2 (7, 3); (LiF)2 (2, 1); (CH3OH)2 (6, 4) and CH3OH...HF (2, 1). CNDO/2 structural characteristics are compared with experimental values and with results of nonempirical calculations.