Stark spectrum simulation for X2Y4 molecules: application to the ν12 band of ethylene in a high-silica zeolite.

The influence of an electric field of silicalite-1-zeolite on the FTIR vibrational absorption spectrum of ethylene has been simulated and compared to experimental spectra. The presence of silicalite-1 produces a global shift and a change of the structure of vibrational bands. To explain the global shift of the ν(12) band (CH(2) scissor mode) and therefore to estimate an effective average field produced by silicalite-1, Stark calculations were performed.