Collect. Czech. Chem. Commun. 1988, 53, 2353-2365

Assessment of atoms-in-molecules approaches to the diatomic input data generation for the diatomics-in-molecules method

Rudolf Polák and Jan Vojtík

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8


Various versions of the atoms-in-molecules method as a source for diatomic input data, and various approaches of the diatomics-in-molecules method are applied to calculate three lowest valence states of the NH radical. By comparing the results among themselves and with other presently available accurate data, conclusions are drawn concerning the reliability of individual solutions. Also, possible causes for inadequacy of diatomics-in-molecules models are discussed.