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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An Ab Initio Study of Potential Energy Surfaces for N_8 Isomers
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An Ab Initio Study of Potential Energy Surfaces for N_8 Isomers

机译：N_8异构体的势能面从头算研究

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摘要

The potential energy surfaces and the nature of transition structures for the decomposition of three N_8 isomers (octaazapentalene, azidopentazole, and diazidodiimide) into 4 N_2 are investigated using ab initio methods. These isomers are all high-energy species, relative to molecular nitrogen, but are much lower in energy than the previously studied cubic structure. Second-order perturbation theory (MP2) predicts that the dissociation of octaazapentalene proceeds via isomerization to a linear molecule. The dissociation reaction of azidopentazole prefers ring breaking, at a cost of less than 20 kcal/mol, to breaking a bond in the side chain. The cis isomer of diazidodiimide is found to be slightly more stable than that of the trans isomer at the highest levels of theory used here. The coupled cluster (CCSD(T)) diazidodiimide dissociation barrier is computed to be about 20 kcal/mol. This barrier is only marginally sufficient to make this high energy density molecule metastable.
机译：采用从头算方法研究了N_8异构体（八氮杂戊烯，叠氮戊唑和二叠氮二酰亚胺）分解为4 N_2的势能面和过渡结构的性质。相对于分子氮，这些异构体都是高能物种，但能量远低于先前研究的立方结构。二级扰动理论（MP2）预测，八氮杂戊烯的解离是通过异构化为线性分子进行的。叠氮基戊唑的离解反应比以侧链上的键断裂为佳，而以小于20 kcal / mol的代价进行环断裂。发现在本文使用的最高理论水平下，二叠氮二酰亚胺的顺式异构体比反式异构体的顺性稍稳定。计算的偶合簇（CCSD（T））二叠二亚胺解离势垒约为20 kcal / mol。该势垒仅足以使该高能量密度的分子亚稳。

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