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Normal mode calculation and IR band assignments of A-type zeolite (1989)

No, Kyoung Tai ; Seo, Byung Hee ; Jhon, Mu Shik

Springer

Theoretical chemistry accounts 75 (1989), S. 307-319

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Details

ISSN: 1432-2234

Schlagwort(e): Band assignments ; Normal modes ; IR-zeolites ; Pseudolattice calculations ; Force constants

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00533196

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