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Ab initio generalized valence force field for zeolite modelling 2. Aluminosilicates

โœ Scribed by Vladimir A.Ermoshin; Konstantin S. Smirnov; Daniel Bougeard

Book ID
103667302
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
805 KB
Volume
209
Category
Article
ISSN
0301-0104

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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