Collect. Czech. Chem. Commun.
1988, 53, 2353-2365
https://doi.org/10.1135/cccc19882353
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
Abstract
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.
