Normal mode calculation and IR band assignments of A-type zeolite |
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| Authors: | Kyoung Tai No Byung Hee Seo Mu Shik Jhon |
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| Affiliation: | (1) Department of Chemistry, Soong Sil University, Sang Do 1-1 Dong, Dong Jak Gu, Seoul, Korea;(2) Department of Chemistry, Korea Advanced Institute of Science and Technology, Cheong Ryang Ri, Seoul, Korea |
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| 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. |
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| Keywords: | Band assignments Normal modes IR-zeolites Pseudolattice calculations Force constants |
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