The potential energy functions of Na A-type zeolite are determined subject to the constraints of the crystal structure. Next, the force constants are calculated with these potential functions. Applying the pseudolattice method, the normal mode calculations are carried out, and the IR bands of zeolite A are assigned with the normal modes. The potential functions give reasonable crystal geometries and force constants.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry