화학공학소재연구정보센터
Combustion and Flame, Vol.182, 238-247, 2017
The ideal gas thermochemistry of inorganic and organic phosphorous compounds and their ions
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. (C) 2017 The Combustion Institute. Published by Elsevier Inc. All rights reserved.