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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Possible Reaction Pathway of HN_3 + N_5~+ and Stability of the Products' Isomers
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Possible Reaction Pathway of HN_3 + N_5~+ and Stability of the Products' Isomers

机译：HN_3 + N_5〜+的可能反应途径及产物异构体的稳定性

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摘要

The potential energy surfaces of N_8H~+ involving the synthesis pathway of N_5~+ + HN_3 → N_8H~+, the isomerization of ortho-N_8H~+ → int-N_8H~+, and the decomposition reaction of int-N_8H~+ → N_2H~+ + 3N_2 were investigated. The structures were optimized by hybrid density functional theory. Relative energies were also calculated using second-order configuration interaction with single and double excitations. The barrier heights of the synthesis pathway in the forward and reverse direction were predicted to be 32.4 and 26.4 kcal/mol, and those of the isomerization and decomposition reactions were 64.9 and 65.3 kcal/mol at the QCISD/6-311 ++G~(**) level, respectively. A calculation of rate constants for the synthesis and dissociation pathways of N_8H~+ (C_S) was done by the variational transition state theory. The electron densities of species involved in the potential energy surface were calculated and analyzed. The results will provide data for the design of high-energy density materials.
机译：N_8H〜+的势能面涉及N_5〜+ + HN_3→N_8H〜+的合成途径，邻位N_8H〜+→int-N_8H〜+的异构化以及int-N_8H〜+→N_2H的分解反应研究了〜+ + 3N_2。通过混合密度泛函理论对结构进行了优化。相对能量也使用单激发和双激发的二阶构型相互作用来计算。在QCISD / 6-311 ++ G〜时，正向和反向合成途径的势垒高度预计分别为32.4和26.4 kcal / mol，异构化和分解反应的势垒高度分别为64.9和65.3 kcal / mol。 （**）级别。利用变分过渡态理论对N_8H〜+（C_S）的合成和解离路径的速率常数进行了计算。计算并分析了势能表面中涉及的物质的电子密度。结果将为高能量密度材料的设计提供数据。

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