The internal rotation potential functions of the methacryloyl chloride molecule in the ground and excited electronic states

Abstract

The systems of torsional vibration levels of the trans and cis methacryloyl chloride isomers in the ground (S0) and excited (S1) electronic states obtained by analyzing the vibrational structure of the gas-phase UV spectrum were used to reproduce the internal rotation potential functions of the molecule in both electronic states. The kinematic F factor in the S0 and S1 electronic states was calculated taking into account the relaxation of geometric parameters depending on the internal rotation angle. The internal rotation potential function parameters in the S0 state are substantially different from the parameters obtained using the torsional levels of the IR Fourier transform spectrum; at the same time, they are substantiated by quantum-mechanical calculations.