POTENTIAL BARRIER TO INTERNAL ROTATION FOR C3v TOPS FROM VIBRATIONAL SPECTROSCOPIC CALCULATIONS

Abstract

Potential barriers to internal rotation for X3P BY3, CX3SO2Y and XF2P BY3(X = H, D, F, Cl; Y = H, D, F, Cl, Br, I) molecules have been calculated from torsional frequencies and from calculated mean-square amplitudes of vibration. Results obtained using Pitzer's and Karle's methods of barrier heights calculations are compared.