利用分子轨道法计算黑索金的生成热和分子结构

INVESTIGATION OF STRUCTURES AND HEAT OF FORMATION FOR RDX AND ITS DECOMPOSITION PRODUCTS USING MOLECULAR ORBITAL METHOD

利用分子轨道方法MNDO、AM1、PM3等计算了高能炸药RDX(C3H6N6O6)及其中间产物C3H6N5O4 、C3H6N4 O2 、(H2 C) (N—CH2 ) (N—CH2 )NN、CH2 N—NO2 的分子结构与热力学性质。用PM3方法给出了可与实验直接比较的生成热。

The molecular structure and the heat of formation of explosive RDX and its decomposition products,such as C 3H 6N 5O 4,C 3H 6N 4O 2,H 2CN—CH 2N—CH 2,CH 2N—NO,were studied using molecular orbital method.The heat of formation obtained by PM3 method was very close to experimental results.