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摘要
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.
- 出版日期2017-8
