Estimation of heats of formation of boron hydrides from ab initio energies

Journal Article · Wed Jan 10 23:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100364a074· OSTI ID:6731492

McKee, M L ^[1]

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1. Auburn Univ., AL (USA)

Thermochemical reactions for boron hydrides can be constructed relative to BH{sub 3} and H{sub 2} where x and y are varied in the reaction xBH{sub 3} {yields} boron hydride + yH{sub 2}. From calculated relative energies (MP2/6-31G{sup *}//3-21G) and the experimental heat of formation of H{sub 2} and the adjusted heat of formation of BH{sub 3}, heats of formation for several boron hydrides up to B{sub 10}H{sub 14} have been predicted. The average deviation from the known experimental values is 2-3 kcal/mol except for B{sub 10}H{sub 14}, which is predicted to be about 7 kcal/mol more stable then the current experimental value. Calculated geometries and vibrational frequencies (3-21G) are compared with experimental values, and dipole moments (6-31G{sup *}) are reported.

• OSTI ID: 6731492
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:1; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400200* -- Inorganic
Organic
& Physical Chemistry
BORON COMPOUNDS
BORON HYDRIDES
CALCULATION METHODS
DATA
DATA ANALYSIS
DIPOLE MOMENTS
ENERGY LEVELS
ENTHALPY
EXCITED STATES
FORMATION HEAT
GEOMETRY
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
MATHEMATICS
NUMERICAL DATA
PHYSICAL PROPERTIES
REACTION HEAT
THEORETICAL DATA
THERMOCHEMICAL PROCESSES
THERMODYNAMIC PROPERTIES
VIBRATIONAL STATES