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Ab initio study of small gallium phosphate clusters (Chem. Phys. Letters 236 (1995) 609)

✍ Scribed by V Murashov


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
43 KB
Volume
242
Category
Article
ISSN
0009-2614

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✦ Synopsis


In the original article, several allusions to references have been omitted. They should be added as follows: On page 613, the first sentence should read: "Particularly good agreement has been found between the IR spectrum of the cycle and the experimental spectrum of GaPO,-M2 zeolite within the lower-frequency range [3] (see Fig. )."

The caption of Fig. should read: "Fig. 3. Lower-frequency IR spectra of gallophosphate. (a) Calculated for GaZP,O,(OH), cycle; (b) experimental for GaPO,-M2 [3]." The last sentence on page 613 should read: "The band at 3674 cm-', observed in the experimental mid-IR spectra [7], can be...".


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Ab initio study of small gallium phospha
✍ Vladimir Murashov πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 574 KB

Ab initio calculations have been performed on gallium phosphate clusters: Ga(OH);, P(OH):, (HO),GaOP(OH), and Ga,P,O,(OH)s. The influences of the basis set and the level of theory on predicted configurations of the clusters are discussed. Calculated IR spectra have been analyzed and compared with e