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Force fields for silicas and aluminophosphates based on ab initio calculations

✍ Scribed by van Beest, B. W. H.; Kramer, G. J.


Book ID
115440120
Publisher
The American Physical Society
Year
1990
Tongue
English
Weight
215 KB
Volume
64
Category
Article
ISSN
0031-9007

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πŸ“œ SIMILAR VOLUMES


Accurate ab initio quartic force fields
✍ J.M.L. Martin; Timothy J. Lee πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 796 KB

The quartic force fields of BHs and BeH, have been computed ab initio using an augmented coupled cluster (CCSD(T) ) method and basis sets of spdf and spdfg quality. For BH,, the computed spectroscopic constauts are in very good agreement with recent experimental data, and definitively confirm misass