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Ab Initio Studies of Silica-Based Clusters. Part I. Energies and Conformations of Simple Clusters

✍ Scribed by Pereira, J. C. G.; Catlow, C. R. A.; Price, G. D.


Book ID
123621648
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
349 KB
Volume
103
Category
Article
ISSN
1089-5639

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## Abstract Structures and photoelectron spectral properties of I^βˆ’^β‹…__n__CO~2~ (__n__=1–7) clusters are presented at the level of second‐order MΓΈller–Plesset perturbation theory with relativistic corrections. Triple split‐valence 6‐311++G(d,p) basis set functions are employed herein. It is observe