Collect. Czech. Chem. Commun. 1980, 45, 1323-1330

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

Pavel Hobzaa, Jiří Pancířb and Rudolf Zahradníkb

a Institute of Hygiene and Epidemiology, Center of Industrial Hygiene and Occupational Diseases, 100 42 Prague 10
b J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


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.