Potential functions of inversion of R2CO (R=H, F, Cl) molecules in the lowest excited electronic states

The inversion potentials of R₂CO (R=H, F, Cl) molecules in the lowest excited electronic states were determined from experimental data using various model potential functions and approximations for the kinetic energy operator of inversion motion. The estimates of the heights of the barriers to inversion and the equilibrium values of the inversion coordinate for the H₂CO molecule in the S₁ and T₁ states are fairly stable. The results for the F₂CO and Cl₂CO molecules are strongly dependent on the approximation used; for these molecules, the most reliable parameters of the potential functions were chosen. The problem of qualitative characteristics of the shape of inversion potentials is discussed using the results ofab initio quantum-chemical calculations of the molecules under study. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 645–651, April, 1999.