ISSN:
1432-2234
Keywords:
Band assignments
;
Normal modes
;
IR-zeolites
;
Pseudolattice calculations
;
Force constants
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00533196
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