Theoretical study of the thermochemistry of molecules in the Si-N-H-F system

Journal Article · Thu Feb 07 04:00:00 EST 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100156a070· OSTI ID:5237194

Melius, C F ^[1]; Ho, P ^[2]

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

A self-consistent set of heats of formation for over 30 molecules in the Si-N-H-F system is obtained from a combination of ab initio electronic structure calculations and empirical corrections. The molecules studied include the H{sub n}SiNH{sub m} and F{sub n}SiNH{sub m} species, some of the H{sub n}Si(NH{sub 2}){sub m}, F{sub n}Si(NH{sub 2}){sub m}, and H{sub n}N(SiH{sub 3}){sub m}(SiF{sub 3}){sub 1} species, and several transition states for the decomposition of silylamine.

• DOE Contract Number: AC04-76DP00789
• OSTI ID: 5237194
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 95:3; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
CALCULATION METHODS
DATA
ELECTRONIC STRUCTURE
ENTHALPY
FORMATION HEAT
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
NITRIDES
NITROGEN COMPOUNDS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PHYSICAL PROPERTIES
PNICTIDES
REACTION HEAT
SELF-CONSISTENT FIELD
SILANES
SILICON COMPOUNDS
SILICON NITRIDES
THEORETICAL DATA
THERMODYNAMIC PROPERTIES