The geometry of (T2O4Na)n, from X-ray crystallographic study, was used to obtain the potential energy function of Na-A zeolite by the constraint method. The potential energy function parameters were refined with the values of several net atomic charges of Na atom (δNa). Force constant sets were calculated with these potential functions at several δNa values. With the force constant sets, normal-mode calculation was performed and the result was compared with the far-IR spectra of Na-A zeolite. The net atomic charges of Na(I) and Na(II) were determined as 0.612 and 0.660, respectively.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry