Theoretical study of the heats of formation of SiH/sub n/, SiCl/sub n/, and SiH/sub n/Cl/sub n/ compounds
Journal Article
·
· J. Phys. Chem.; (United States)
Energies from ab initio electronic structure calculations, combined with empirically derived bond correction factors for Si-H and Si-Cl bonds, have been used to derive a consistent set of heats of formation for the complete set of SiH/sub n/, SiCl/sub n/ (n less than or equal to 4), and SiH/sub n/Cl/sub m/ (n + m less than or equal to 4) species. The derived values are generally in agreement with literature values. However, some changes in currently accepted heats of formation are recommended. 93 references, 4 figures, 5 tables.
- Research Organization:
- Sandia National Lab., Albuquerque, NM
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 6177498
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 89:21; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL BONDS
CHLORIDES
CHLORINE COMPOUNDS
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENTHALPY
EXCITED STATES
FORMATION HEAT
HALIDES
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
MOLECULAR MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PERTURBATION THEORY
PHYSICAL PROPERTIES
REACTION HEAT
SILANES
SILICON CHLORIDES
SILICON COMPOUNDS
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
VIBRATIONAL STATES
400201* -- Chemical & Physicochemical Properties
CHEMICAL BONDS
CHLORIDES
CHLORINE COMPOUNDS
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENTHALPY
EXCITED STATES
FORMATION HEAT
HALIDES
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
MOLECULAR MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PERTURBATION THEORY
PHYSICAL PROPERTIES
REACTION HEAT
SILANES
SILICON CHLORIDES
SILICON COMPOUNDS
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
VIBRATIONAL STATES