Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4764427 | Combustion and Flame | 2017 | 10 Pages |
Abstract
The thermochemistry of phosphorus compounds containing 3 nerve gases, 1 insecticide, 65 inorganic neutral species and their ions, and 48 organic neutral and ion species, were calculated with the DFT G3B3 composite method and reported (in the supplement) as 7 term NASA polynomials to be used for combustion simulation schemes. 49 of the species and ions are reported for the first time.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Alexander Burcat,