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Title: Ab initio study of the transient boron hydrides B/sub 3/H/sub 7/, B/sub 3/H/sub 9/, B/sub 4/H/sub 8/, and B/sub 4/H/sub 12/ and the fluxional anion B/sub 3/H/sub 8//sup -/

Journal Article · · Inorg. Chem.; (United States)
DOI:https://doi.org/10.1021/ic00137a060· OSTI ID:6646615
;

The most stable structures of B/sub 3/H/sub 7/, B/sub 3/H/sub 9/, B/sub 4/H/sub 8/, B/sub 4/H/sub 12/, and B/sub 3/H/sub 8//sup -/ are predicted by geometry optimization at the 3-2/G basis level with the GAUSSIAN 80 program. At each minimum for a given symmetry, the 6-3/G level is extended by polarization on boron (6-3/G*) and by correlation at the MP3/6-31G level. Additivity of these two corrections to the 6-31G energy gives the total energy. The most stable structures are C/sub s/2102 for B/sub 3/H/sub 7/, D/sub 3h/3003 for B/sub 3/H/sub 9/, C/sub 1/3111 for B/sub 4/H/sub 8/, D/sub 4h/4004 for B/sub 4/H/sub 12/, and C/sub 2..nu../2102 for B/sub 3/H/sub 8//sup -/. For B/sub 3/H/sub 7/, C/sub 2..nu../1103ST is only 4 kcal/mol less stable; for B/sub 4/H/sub 8/, C/sub s/2112 and C/sub 2..nu../4200 are less stable by 4 and 6 kcal/mol, respectively; and for B/sub 3/H/sub 8//sup -/, C/sub s/1104 is less stable by only 1 kcal/mol. 7 figures, 6 tables.

OSTI ID:
6646615
Journal Information:
Inorg. Chem.; (United States), Vol. 21:7
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
BORON HYDRIDES
CONFIGURATION INTERACTION
POLARIZATION
ADDUCTS
ANIONS
CORRECTIONS
GAUSS FUNCTION
GEOMETRY
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
NUMERICAL ANALYSIS
STABILITY
THEORETICAL DATA
BORON COMPOUNDS
CHARGED PARTICLES
DATA
FUNCTIONS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IONS
MATHEMATICS
NUMERICAL DATA
400201* - Chemical & Physicochemical Properties
360202 - Ceramics
Cermets
& Refractories- Structure & Phase Studies