Theoretical calculation of heat of formation and heat of combustion for several flammable gases.
Heats of formation have been calculated by the Gaussian-2 (G2) and/or G2MP2 method for a number of flammable gases. As a result, it has been found that the calculated heat of formation for compounds containing, such atoms as fluorine and chlorine tends to deviate from the observed values more than calculations for other molecules do. A simple atom additivity correction (AAC) has been found effective to improve the quality of the heat of formation calculation from the G2 and G2MP2 theories for these molecules. The values of heat of formation thus obtained have been used to calculate the heat of combustion and related constants for evaluating the combustion hazard of flammable gases.
Research Institute of Innovative Technology for the Earth, National Institute of Advanced Industrial Science and Technology, Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan. s.kondo@aist.go.jp
Shigeo
S
Kondo
Akifumi
A
Takahashi
Kazuaki
K
Tokuhashi
D005390:Fires; D005740:Gases; D015386:Hazardous Substances; D017745:Incineration; D008962:Models, Theoretical; D018570:Risk Assessment; D013696:Temperature
D005740:Gases; D015386:Hazardous Substances