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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the stability, electronic structure, and nonlinear optical properties of HXeOXeF and FXeOXeF
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On the stability, electronic structure, and nonlinear optical properties of HXeOXeF and FXeOXeF

机译：关于HXeOXeF和FXeOXeF的稳定性，电子结构和非线性光学性质

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摘要

The electronic ground state, stability, and linear and nonlinear optical properties of HXeOXeF and FXeOXeF have been studied theoretically by employing complete active space valence bond (CASVB), multistate complete active space perturbation theory (MS-CASPT2), and coupled cluster methods. It is shown that the oxygen inserted between the two Xe atoms significantly modifies the ground-state electronic configuration of the formed derivative by increasing the closed-shell contribution (σ~2) and removing the diradicaloid character observed in HXe_2F. The electronic charge distribution has been analyzed by employing the atoms-in-molecules (AIM) method. The dissociation channels of HXeOXeF and FXeOXeF have been studied in detail. It was found that these compounds are metastable, protected by substantial energy barriers and, thus, they can be prepared under appropriate conditions. Both two- and three-body dissociation reactions have been considered. The effects of inserting O in HXe_2F and substituting H (HXeOXeF) by F, leading to FXeOXeF, on the energy barriers are discussed. The significant effects of the inserted oxygen on the polarizability and even more on the first hyperpolarizability have been computed and rationalized.
机译：HXeOXeF和FXeOXeF的电子基态，稳定性以及线性和非线性光学性质已通过使用完全有源空间价键（CASVB），多状态完全有源空间摄动理论（MS-CASPT2）和耦合簇方法进行了理论研究。结果表明，插入两个Xe原子之间的氧通过增加闭壳贡献（σ〜2）并消除在HXe_2F中观察到的双自由基特征，显着改变了所形成衍生物的基态电子构型。通过采用分子中原子（AIM）方法分析了电荷分布。 HXeOXeF和FXeOXeF的解离通道已被详细研究。已发现这些化合物是亚稳的，受到实质的能量屏障的保护，因此，它们可以在适当的条件下制备。已经考虑了两体和三体解离反应。讨论了在HXe_2F中插入O并用F代替H（HXeOXeF）导致FXeOXeF对能垒的影响。已经计算出并合理化了插入的氧对极化率的显着影响，甚至对第一次超极化率的显着影响。

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