STRUCTURAL-CHANGES AS A FUNCTION OF TORSIONAL MOTION STUDIED BY AB-INITIO CALCULATIONS .4. THE DEPENDENCE OF THE DYNAMIC BEHAVIOR OF THE STRUCTURAL PARAMETERS FOR H2O2 AND H2S2 ON BASIS-SETS AND COMPARISON WITH EXPERIMENTAL RESULTS

The dynamical behavior of the structural parameters of H2O2 and H2S2 h as been calculated using 6-31G and 6-311 + + G** basis sets and corre lation is included at the MP2 level. Comparison is made with experimen tal results which for the first time have been obtained by analysing t he rotational constants of the excited torsional states. The agreement between theoretical and experimental results is good, particularly co nsidering the difficulties in obtaining such results. Another approach to analyse the experimental data has been proposed.