The Trimer Structures of Hydrazine

Volker Dyczmons

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The Trimer Structures of Hydrazine

机译：肼的三聚体结构

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Twenty-eight structures of the hydrazine trimer have been investigated. Two new types of stable conformations were found. Geometry optimizations were carried out by B3LYP and MP2 methods with the aug-cc-pVDZ basis set. Two stable trimer structures were obtained with one monomer having a saddle-point structure. Three rearrangement reactions were investigated, and several tunneling processes were discussed. The frequency shifts of the antisymmetric wagging and the NH stretching modes were calculated with the MP2/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ methods. With one fitted parameter, the calculated wagging spectrum is in a good accordance with the experimental one.

机译：已经研究了肼三聚体的28个结构。发现了两种新型的稳定构象。通过B3LYP和MP2方法使用aug-cc-pVDZ基础集进行几何优化。用一种具有鞍点结构的单体获得了两种稳定的三聚体结构。研究了三个重排反应，并讨论了几种隧穿过程。使用MP2 / aug-cc-pVDZ和B3LYP / aug-cc-pVDZ方法计算了不对称摆动和NH拉伸模式的频移。使用一个拟合参数，计算出的波动谱与实验值非常吻合。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第19期|共10页
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Volker Dyczmons;
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中图分类物理化学（理论化学）、化学物理学;
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The Trimer Structures of Hydrazine

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