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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Acyclic N_(10) Fails as a High Energy Density Material
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Acyclic N_(10) Fails as a High Energy Density Material

机译：无环N_（10）不能作为高能量密度材料

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摘要

A molecule is a good candidate for a high energy density material (HEDM) if it reacts to release large amounts of energy but resists dissociation and/or isomerization well enough to serve as a stable fuel. Recent theoretical studies have suggested that acyclic N_8 is not a good candidate for HEDM but acyclic N_9 is. To determine a possible trend among acyclic all-nitrogen molecules, theoretical calculations are carried out on an acyclic isomer of N_(10). The potential energy surface has been calculated for the dissociation reaction N_(10) → N_8 + N_2, and barriers to that reaction have been calculated using Hartree-Fock theory, perturbation theory, and coupled-cluster theory (CCSD and CCSD(T)). The Dunning correlation-consistent basis sets are employed, and basis set effects on the N_(10) dissociation barrier are discussed. The CCSD(T) results indicate a barrier of approximately 17-18 kcal/mol, which is too low for an HEDM. The acyclic N_(10) would dissociate easily, resulting in an N_8 molecule that would also dissociate easily. Acyclic N_(10) fails as a candidate for high energy density material.
机译：如果分子反应释放大量能量，但足以抵抗分解和/或异构化，足以用作稳定燃料，则它是高能量密度材料（HEDM）的良好候选者。最近的理论研究表明，无环N_8并不是HEDM的良好候选者，但无环N_9则是。为了确定无环全氮分子之间的可能趋势，对N_（10）的无环异构体进行了理论计算。已经为离解反应N_（10）→N_8 + N_2计算了势能面，并使用Hartree-Fock理论，扰动理论和耦合簇理论（CCSD和CCSD（T））计算了对该反应的势垒。利用邓宁相关一致的基集，讨论了基集对N_（10）离解势垒的影响。 CCSD（T）结果表明势垒约为17-18 kcal / mol，对于HEDM来说太低了。无环的N_（10）容易解离，导致N_8分子也容易解离。无环N_（10）不能用作高能量密度材料的候选者。

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