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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dissociation Barriers for Odd-Numbered Acyclic Nitrogen Molecules N_9 and N_(11)
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Dissociation Barriers for Odd-Numbered Acyclic Nitrogen Molecules N_9 and N_(11)

机译：奇数无环氮分子N_9和N_（11）的解离壁垒

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摘要

Molecules containing only nitrogen atoms have been extensively studied as possible candidates for high energy density materials (HEDMs). An all-nitrogen molecule N_x can dissociate to N_2 with the release of a large quantity of energy. To be a viable HEDM, a molecule must resist dissociation well enough to serve as a stable fuel. Recent studies of acyclic N_8 and N_(10) molecules suggest that these even-numbered molecules lose N_2 too easily to be HEDMs. However, another study of acyclic N_9 suggests that N_9 may be stable enough. In the current study, the dissociation pathways of acyclic N_9 and N_(11) are examined extensively by theoretical calculations to determine the stability of these acyclic odd-numbered N_x molecules. Dissociation barriers for N_9 and N_(11) are calculated using Hartree-Fock (HF) theory, perturbation theory (MP2 and MP4), and coupled-cluster (CCSD and CCSD(T)) theory. The correlation-consistent basis sets of Dunning are employed. The results indicate that N_9 and N_(11) can dissociate as easily as N_8 and N_(10), thereby contradicting the previous conclusion regarding N_9.
机译：作为高能量密度材料（HEDM）的可能候选者，仅含氮原子的分子已被广泛研究。全氮分子N_x可以释放大量能量而解离为N_2。为了成为可行的HEDM，分子必须能够很好地抵抗解离，才能用作稳定的燃料。对无环N_8和N_（10）分子的最新研究表明，这些偶数分子丢失N_2太容易了，无法成为HEDM。但是，对无环N_9的另一项研究表明N_9可能足够稳定。在当前的研究中，无环N_9和N_（11）的解离途径通过理论计算得到了广泛研究，以确定这些无环奇数N_x分子的稳定性。使用Hartree-Fock（HF）理论，摄动理论（MP2和MP4）和耦合簇（CCSD和CCSD（T））理论计算N_9和N_（11）的解离势垒。使用邓宁的相关一致基础集。结果表明，N_9和N_（11）可以像N_8和N_（10）一样容易解离，从而与先前有关N_9的结论相矛盾。

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