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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of HNXH (X = N, P, As, Sb, and Bi) Isomers in the Singlet and Triplet States
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Theoretical Study of HNXH (X = N, P, As, Sb, and Bi) Isomers in the Singlet and Triplet States

机译：单重态和三重态的HNXH（X = N，P，As，Sb和Bi）异构体的理论研究

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摘要

The lowest singlet and triplet potential energy surfaces for all group 15 HNXH (X = N, P, As, Sb, and Bi) systems have been explored through ab initio calculations. The geometries of the various isomers were determined at the QCISD/LANL2DZdp level and confirmed to be minima by vibrational analysis. In the case of nitrogen and phosphorus, the global minimum is found to be a singlet trans-HN=XH structure. Moreover, both singlet and triplet H_2NX (X = N and P) species are also found to be local minima surrounded by large activation barriers, so that they should be observable. For arsenic, theoretical investigations demonstrate that the stability of HNAsH isomers decreases in the order triplet H_2NAs > singlet trans-HN = AsH ≈ singlet cis-HN = AsH > singlet H_2NAs > triplet HNAsH > triplet H_2AsN > singlet H_2AsN. For antimony and bismuth, the theoretical findings suggest that the stability of HNXH (X = Sb and Bi) systems decreases in the order triplet H_2NX > singlet H_2NX > singlet trans-HN = XH ≈ singlet cis-HN = XH > triplet HNXH > triplet H_2XN > singlet H_2XN. Our model calculations indicate that the relativistic effect on heavier group 15 elements should play an important role in determining the geometries as well as the stability of HNXH molecules. The results obtained are in good agreement with the available experimental data and allow a number of predictions to be made.
机译：通过从头算计算，已经探索了所有15组HNXH（X = N，P，As，Sb和Bi）系统的最低单重态和三重态势能面。在QCISD / LANL2DZdp水平确定了各种异构体的几何形状，并通过振动分析确认其最小。在氮和磷的情况下，发现整体最小值是单峰反式-HN = XH结构。此外，还发现单重态和三重态H_2NX（X = N和P）物种都是被大的激活屏障包围的局部极小值，因此应该可以观察到。对于砷，理论研究表明，HNAsH异构体的稳定性按三重态H_2NAs>单重态反式HN = AsH≈单重顺式HN = AsH>单重态H_2NAs>三重态HNAsH>三重态H_2AsN>单重态H_2AsN的顺序降低。对于锑和铋，理论结果表明，HNXH（X = Sb和Bi）系统的稳定性按以下顺序降低：三重态H_2NX>单重态H_2NX>单重态HN = XH≈单重态顺式HN = XH>三重态HNXH>三重态H_2XN>单重态H_2XN。我们的模型计算表明，相对重的15组元素的相对论效应应在确定HNXH分子的几何形状和稳定性中起重要作用。获得的结果与可用的实验数据高度吻合，并可以做出许多预测。

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