THEORETICAL-STUDY OF THE POSSIBLE ISOMERS AND HIGH-ENERGY INTERMEDIATES OF HCN-H2O COMPLEXES

Citation
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
Citations number
19
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
427
Year of publication
1998
Pages
199 - 209
Database
ISI
SICI code
0166-1280(1998)427:<199:TOTPIA>2.0.ZU;2-S
Abstract
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.