A theoretical study of the thermochemistry of SiF sub n and SiH sub n F sub m compounds and Si sub 2 F sub 6

Journal Article · Thu Jun 14 00:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100375a066· OSTI ID:6330951

Ho, P ^[1]; Melius, C F ^[2]

---

1. Sandia National Laboratories, Albuquerque, NM (USA)
2. Sandia National Laboratories, Livermore, CA (USA)

A self-consistent set of heats of formation for the SiF{sub n} (n = 1-4) compounds, SiH{sub n}F{sub m} (n + m {le} 4) compounds, and Si{sub 2}F{sub 6} are obtained by use of ab initio electronic structure calculations combined with empirical corrections. Revised values for the heats of formation of the SiH{sub n} (n = 1-4), SiCl{sub n} (n = 1-4), SiH{sub n}Cl{sub m} (n + m {le} 4), and Si{sub 2}H{sub n} (n = 0-6) compounds and Si{sub 3}H{sub 8} are also given.

• OSTI ID: 6330951
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:12; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
DATA
ELECTRONIC STRUCTURE
ENTHALPY
FLUORIDES
FLUORINE COMPOUNDS
FORMATION HEAT
HALIDES
HALOGEN COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
NUMERICAL DATA
PHYSICAL PROPERTIES
REACTION HEAT
SILICON COMPOUNDS
SILICON FLUORIDES
THEORETICAL DATA
THERMOCHEMICAL PROCESSES
THERMODYNAMIC PROPERTIES