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