Theoretical thermochemistry. 1. Heats of formation of neutral AH/sub n/ molecules (A = Li to Cl)
Ab initio molecular orbital theory (Moller-Plesset theory to full fourth order and a series of extended basis sets) is used to compute total atomization energies for the complete series of AH/sub n/ hydrides (A = Li to Cl). These data are used in combination with generally accepted experimental data on isolated atoms to predict ideal gas heats of formation at 298.15 K for these molecules. Comparisons with high-quality experimental data indicates that, for hydrides, this level of theory has an error level of about +/-2 kcal mol/sup -1/. For several of these hydrides, there are no experimentally determined heats of formation. The authors predict ..delta..H/sub f//sup 0//sub 298/ values (in kcal mol/sup -1/) for BeH/sub 2/ (39.5), MgH/sub 2/ (38.6), AlH/sub 2/ (64.0), PH (59.2), and PH/sub 2/ (34.8). The authors computed heats of formation call into question the experimental heats of formation of BH/sub 2/ and SiH/sub 2/. 23 references, 4 tables.
- Research Organization:
- Carnegie-Mellon Univ., Pittsburgh, PA
- OSTI ID:
- 5133807
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 89:11; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
ALKANES
ALUMINIUM COMPOUNDS
ALUMINIUM HYDRIDES
AMMONIA
BERYLLIUM COMPOUNDS
BERYLLIUM HYDRIDES
BOND ANGLE
BOND LENGTHS
BORON COMPOUNDS
BORON HYDRIDES
CARBON COMPOUNDS
CHLORINE COMPOUNDS
DATA
DIMENSIONS
ELEMENTS
ENTHALPY
ETHANE
FLUORINE COMPOUNDS
FORMATION HEAT
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
HYDRIDES
HYDROCARBONS
HYDROGEN
HYDROGEN COMPOUNDS
INFORMATION
LENGTH
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
MAGNESIUM COMPOUNDS
MAGNESIUM HYDRIDES
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PHOSPHORUS COMPOUNDS
PHOSPHORUS HYDRIDES
PHYSICAL PROPERTIES
REACTION HEAT
SILANES
SILICON COMPOUNDS
SODIUM COMPOUNDS
SODIUM HYDRIDES
STRUCTURAL CHEMICAL ANALYSIS
SULFUR COMPOUNDS
THEORETICAL DATA
THERMODYNAMIC PROPERTIES