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引用密度泛函(B3LYP)和单双族耦合理论方法(CCSD)和配合3-21G(d),6-31G(d),6-31+G(d),6-311G(d,p)and cc-pVDZ基组计算二甲硝胺含能材料的(CH3)2N-NO2键的键离解能.将计算的键离解能与实验值比较,我们发现B3LYP计算方法不能计算出满意的键离解能,而CCSD/cc-pVDZ方法能够为二甲硝胺计算出与实验值吻合的很好的N-NO2键的键离解能.因此,当设计和合成新的含能材料时,如果需要计算二甲硝胺的(CH3)2N-NO2键的键离解能,我们推荐用CCSD/cc-pVDZ方法.
(B3LYP) and the theory of single and double family coupled coupling (CCSD) and the combination of 3-21G (d), 6-31G (d), 6-31 + G (d), 6-311G (d, p) (cc) 2N-NO2 bond of the dinitramine-containing energetic material was calculated by comparing the calculated bond dissociation energies with the experimental data, we found that the B3LYP calculation method can not calculate the dissociation bond However, the CCSD / cc-pVDZ method can calculate the dissociation energy of the N-NO2 bond, which is in good agreement with the experimental value, for the dinitramine. Therefore, when designing and synthesizing new energetic materials, The bond dissociation energy of the (CH3) 2N-NO2 bond of dinitramine, we recommend the CCSD / cc-pVDZ method.