二硝基多呋咱类气态标准生成热的计算  

Calculation for Normal Heat of Formation of Dinitro-polyfurazan Series in Gas State

作　　者：张朝阳[1] 舒远杰[1] 黄奕刚[1] 董海山[1] 王新锋[1] 

机构地区：[1]中国工程物理研究院化工材料研究所,四川绵阳621900

出　　处：《含能材料》2005年第3期162-165,i002,共5页Chinese Journal of Energetic Materials

基　　金：中国工程物理研究院基金(2002Z0501;42101030404)

摘　　要：通过计算二硝基多呋咱类(呋咱环的个数为2～10)气态标准生成热,获得了一种较大分子生成热的有效算法,它包括三个步骤:(1)设计等键等电子对反应;(2)并行计算(如并行的Gaussian、Dmol3)获得分子的总能量(含ZPVE),并进一步获得反应热;(3)高精度能量计算方法(如G2、CBS)计算误差不超过7%,同时,还能够推广到其它体系。By calculating the normal heat of formation (HOF) of dinitro polyfurazan series in gas state,an effective method was obtained to calculate the HOF of larger molecules (the relative error is below 7%). The method includes the following processes: (1) designing reactions which have equal bonds and equal electronic pairs,(2) obtaining the total energy (including ZPVE) and the heat of reaction by using parallel calculations (such as parallel Guassian,Dmol 3),(3) getting the HOF of small molecules without experimental value by accurately calculating energy (such as G2, CBS 4), and the HOF of unknown molecules by using the experimental values of HOF of the related molecules and calculating the energy. Moreover, the method can be used in other systems.

关 键 词：标准生成热 二硝基 气态 Gaussian 有效算法 并行计算 计算方法 计算误差 大分子 电子对 总能量 反应热 高精度 个数 

分 类 号：O626.1[理学—有机化学]