A theoretical investigation of the structure and properties of BH sub 5

Journal Article · Wed Jul 05 04:00:00 EDT 1989 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00196a025· OSTI ID:6728271

Stanton, J F; Lipscomb, W N; Bartlett, R J ^[1]

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1. Harvard Univ., Cambridge, MA (USA) Univ. of Florida, Gainesville (USA)

The intermolecular complex between borane (BH{sub 3}) and molecular hydrogen in studied with methods based on many-body perturbation theory and the coupled-cluster approximation. Calculations with very large Gaussian basis sets indicate that BH{sub 5} is particularly stable, with the minimum of the intermolecular potential roughly 6 kcal/mol below that of the separated monomers. The structures of four isomers are optimized at the MBPT(2)-(3s2pld)/(2s1p) level and are compared with results of previous theoretical studies of BH{sub 5} and its organic analogue CH{sub 5}{sup +}.

• OSTI ID: 6728271
• Journal Information: Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 111:14; ISSN 0002-7863; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
360603 -- Materials-- Properties
BORANES
BORON COMPOUNDS
CALCULATION METHODS
CLUSTER MODEL
DATA
DATA ANALYSIS
INFORMATION
MATHEMATICAL MODELS
NUCLEAR MODELS
NUMERICAL DATA
PERTURBATION THEORY
PHYSICAL PROPERTIES
STRUCTURAL MODELS
THEORETICAL DATA