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The valence and ion-pair states of the N2I2 van der Waals complex
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-11-02 , DOI: 10.1016/j.cplett.2018.10.084
V.V. Baturo , R. Kevorkyants , S.S. Lukashov , S.S. Onishchenko , S.A. Poretsky , A.M. Pravilov

The N2I2(E0g+) van der Waals complexes have been observed and studied for the first time. Analysis of the luminescence excitation spectra as well as luminescence spectra themselves in the spectral ranges, where the I2(D0u+X0g+, β1gA1u and D’2gA’2u) transitions can occur, has been carried out. Branching ratios of the iodine molecule state formation and vibronic level population have been determined. Ab initio calculations of the N2I2(X0g+) complex ground state at complete basis set limit are performed. It is shown that it has two stable, parallel and linear, isomers separated by an energy barrier. The parallel isomer is observed in our experiments. Binding energies of the N2I2(X0g+,vX=0,nX=0, B0u+,vB=19,nB=0) as well as the some spectroscopic parameters of the N2I2(E,vE=0, 3) complexes have been also estimated.



中文翻译:

N 2 I 2范德华配合物的价态和离子对态

N 2 I 2E0G+)范德华复合物首次被观察和研究。在光谱范围内分析发光激发光谱以及发光光谱本身,其中I 2D0ü+X0G+β 11 ùd ' 2A' 2 ù)过渡可以发生,已经进行了。已经确定了碘分子状态形成和振动子水平群体的支化比。N 2 I 2从头算)X0G+)在完全基准设定的极限下执行复杂的基态。结果表明,它有两个稳定的,平行的和线性的异构体,被能垒隔开。在我们的实验中观察到了平行异构体。N 2 I 2X0G+v X = 0,n X = 0,0ü+v B = 19,n B = 0)以及N 2 I 2Ev E = 0,3)配合物的一些光谱参数也已被估计。

更新日期:2018-11-05
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