ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The results of ab initio RHF/3-21G, RHF/6-31G*, and MP2/6-31G** / / HF/6-31G* calculations for 10 possible configurations of OM4H6 molecules (MO · 3MH2, M = Be, Mg) are reported. Five isomers of OBe4H6 and three isomers of OMg4H6 have been found within an energy range of ã 15 kcal mol-1. The “lanternlike” C3v structure is the most favorable one for both complexes. Both molecules OM4H6 are stable to decomposition through all of the studied pathways. Chemical bonding in the OMk polyhedra containing two-, three-and four-coordinated oxygen atoms is discussed. © 1996 John Wiley & Sons, Inc.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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