A theoretical investigation on pressure-induced changes in the vibratiorial spectrum of zeolite bikitaite

摘要

In this paper, the vibrational spectra of the natural zeolite bikitaite obtained from ab mitio MD simulations are discussed. The calculated spectra, in line with experimental IR and Raman spectra of other zeolitic systems, predict that applied pressure significantly affects the O-H and T-O vibrational frequencies. The observed broadening of the OH stretching band is attributed to pressure induced changes in the host-guest and guest-guest hydrogen bond interactions.