摘要
基于量子化学理论,采用高级别的第一原理中的从头算法和如今十分普遍的密度泛函理论相结合,应用Gaussiano9计算在高温段和低温段下的ADN分子的热力学参数,包括定压比热容、焓、熵;根据获得的数据,应用FITDAT公用程序拟合出温度系数,以配合CHEMKIN-PRO模拟化学反应的动力学文件使用。
Based on quantum chemistry theory, utilizing the combination of high-level algorithm, ab initio of first principles, and the prevailing theory-Density Functional Theory(DFT), calculate the thermochemistry parameters of ADN under the high and low temperature respectively with the Gaussian 09 software, including the specific heat capacity of constant pressure,enthalpy and entropy. According to the data of calculation, fit the temperature parameters with the FITDAT program, in order to assist the dynamic files in modeling chemical reactions with the CHEMKIN-PRO software.
引文
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