Intraframework potential energy function of zeolites. 1. (T2O4Na)n-type Na-A zeolite

Kyoung Tai No, Jung Sup Kim, Yea Young Huh, Wan Kyue Kim, Mu Shik Jhon

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21 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)740-744
Number of pages5
JournalJournal of physical chemistry
Volume91
Issue number3
DOIs
Publication statusPublished - 1987

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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