The lattice vibrational calculation of A-type zeolite was performed with the pseudolattice (PL) method. The vibrational spectra obtained from experiments were assigned by using calculated vibrational frequencies and modes. The internal and external modes were redefined from their dynamical vectors and the slope of frequencies vs. Al/(Si + Al) ratio. Most of the calculated frequencies and normal modes are in good agreement with the observed vibrational spectra in the region of 1200-250 cm-1.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry