Abstract
Drawbacks of the standard method for solving the problem of internal rotation (IR) in molecules with symmetrical tops were examined. The drawbacks can be eliminated by taking into account the higher harmonics of the IR potentials. A new calculation procedure based on the approximation of the lower portion of the potential curve by the equationV(φ)=1/2V n * (1-cosn φ), which describes adequately the arrangement of the torsion levels, was proposed. The successfull implementation of the proposed procedure showed that the procedures used currently are incorrect as well as the Herschbach procedure, which includes a systematic error at each iteration step.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have