Normal mode calculation and IR band assignments of A-type zeolite

Kyoung Tai No, Byung Hee Seo, Mu Shik Jhon

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7 Citations (Scopus)

Abstract

Normal mode calculation of A-type zeolite was carried out with the potential energy functions obtained from the constraint method. Mass-weighted cartesian coordinates and the pseudo-lattice method were used. The assignments of IR absorption bands were made with the calculated normal modes, by using the calculated absorption intensities of the modes and the degrees of contribution of the internal coordinates to the modes. The force constants of internal coordinate motions within the framework were also calculated and are compared with the empirical values.

Original languageEnglish
Pages (from-to)307-319
Number of pages13
JournalTheoretica Chimica Acta
Volume75
Issue number4
DOIs
Publication statusPublished - 1989 Jul 1

All Science Journal Classification (ASJC) codes

  • Chiropractics

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