Ac. Samuels et al., THEORETICAL-STUDY OF THE POSSIBLE ISOMERS AND HIGH-ENERGY INTERMEDIATES OF HCN-H2O COMPLEXES, Journal of molecular structure. Theochem, 427, 1998, pp. 199-209
All chemically significant structures and some possible intermediates
involving unimolecular and bimolecular complexes of CH3NO were studied
by using the 6-311G* basis set at the Hartree-Fock, MP2 and density
functional levels employing the three-parameter Becke functional (B3-L
YP). Calculated structures and thermodynamic properties are presented.
Formamide was found to be the most stable structure in all methods. M
inor structural and energetic differences among the methods are discus
sed. Density functional computations were carried out on selected stru
ctures incorporating diffuse functions into the basis set (6-311++G*)
, and the results are compared with experimental values where availabl
e. (C) 1998 Elsevier Science B.V.