Collect. Czech. Chem. Commun. 1986, 51, 731-737

Study of potential curves by UHF type methods. CH4 molecule and its dissociation products

Viliam Klimo and Jozef Tiňo

Polymer Institute, Center of Chemical Research, Slovak Academy of Sciences, 842 36 Bratislava


Geometry and energy parameters of the individual dissociation intermediate steps of CH4 molecule, parameters of the barrier to linearity and singlet-triplet separation of the CH2 molecule have been calculated by means of the UMP method in the minimum basis set augmented with the bond functions. The results agree well with experimental data except for the geometry of CH2(1A1) and relatively high energy values of CH(2II) and CH2(1A1) where the existence of two UHF solutions indicates a necessity of description of the electronic correlation by more exact methods of quantum chemistry.