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A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5-

机译：对由离子N3-，N5 +和N5-形成的氮簇的理论研究

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摘要

The results of a theoretical study on the formation of the nitrogen cluster N10 from the ionic species N[+/5] and N[-/5] are presented. The possibility to form N8 from N[+/5] and N[-/3] has also been studied but no stable form was found. Structural and vibrational data are given for the different clusters. It is suggested that the anion N[-/5] might be stable enough to be synthesized. The calculations have been carried out using multiconfigurational self-consistent-field wave functions and second-order perturbation theory.

机译：提出了从离子物种N [+ / 5]和N [-/ 5]形成氮簇N10的理论研究结果。也已经研究了由N [+ / 5]和N [-/ 3]形成N8的可能性，但是没有找到稳定的形式。给出了不同簇的结构和振动数据。建议阴离子N [-/ 5]可能足够稳定，可以合成。计算是使用多配置自洽场波函数和二阶微扰理论进行的。

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Gagliardi, Laura; Orlandi, Giorgio; Evangelisti, Stefano; Roos, Björn O.;
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年度 2001
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原文格式 PDF
正文语种 eng
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2. A theoretical study of the nitrogen clusters formed from the ions N_3~-,N_5~+,and N_5~- [J] . Laura Gagliardi, Giorgio Orlandi, Stefano Evangelisti, The Journal of Chemical Physics . 2001,第24期

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7. Enthalpies of Formation of Gas-Phase N3, N3-, N5+, and N5- from Ab Initio Molecular Orbital Theory, Stability Predictions for N5+N3- and N5+N5-, and Experimental Evidence for the Instability of N5+N3- [O] . Dixon, David A., Feller, David Francis, Christe, Karl O., 2003

机译：从头算分子轨道理论看气相N3，N3-，N5 +和N5-的形成焓，N5 + N3-和N5 + N5-的稳定性预测以及N5 + N3-的不稳定性的实验证据

A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5-

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