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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure, Stability, and Properties of the Trans Peroxo Nitrate Radical: The Importance of Nondynamic Correlation
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Structure, Stability, and Properties of the Trans Peroxo Nitrate Radical: The Importance of Nondynamic Correlation

机译：反式过氧硝酸根的结构，稳定性和性质：非动力学相关性的重要性

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摘要

We report a comparative single-reference and multireference coupled-cluster investigation on the structure, potential energy surface, and IR spectroscopic properties of the trans peroxo nitrate radical, one of the key intermediates in stratospheric NO_X chemistry. The previous single-reference ab initio studies predicted an unbound structure for the trans peroxo nitrate radical. However, our Fock space multireference coupled-cluster calculation confirms a bound structure for the trans peroxo nitrate radical, in accordance with the experimental results reported earlier. Further, the analysis of the potential energy surface in FSMRCC method indicates a well-behaved minima, contrary to the shallow minima predicted by the single-reference coupledcluster method. The harmonic force field analysis, of various possible isomers of peroxo nitrate also reveals that only the trans structure leads to the experimentally observed IR peak at 1840 cm~(?1). The present study highlights the critical importance of nondynamic correlation in predicting the structure and properties of high-energy stratospheric NOx radicals.
机译：我们报告了比较的单参考和多参考耦合簇研究的结构，势能表面和反式过氧硝酸根自由基（平流层NO_X化学中的关键中间体之一）的IR光谱特性。先前的单参考从头算研究预测反式过氧硝酸根自由基的结合结构。但是，根据先前报道的实验结果，我们的Fock空间多参考耦合簇计算确定了反式过氧硝酸根的束缚结构。此外，与单参考耦合聚类方法预测的浅最小值相反，FSMRCC方法中的势能面分析表明行为良好的最小值。对过氧硝酸过氧化物的各种可能的异构体的谐波力场分析还表明，只有反式结构才能导致在实验中观察到的1840 cm〜（？1）IR峰。本研究突出了非动态相关在预测高能平流层NOx自由基的结构和性质方面的至关重要性。

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