The ν 3fundamental in NO 3has been seen near 1060 cm -1, albeit some time ago
The ν 3fundamental in NO 3has been seen near 1060 cm -1, albeit some time ago
复制标题
NO 3 中的 ν 3 基波在 1060 cm -1 附近被发现，尽管不久前
DOI：
--
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
J. Stanton
中科院分区：
文献类型：
--
作者：
C. Simmons;T. Ichino;J. Stanton
利用新近构造的NO3自由基中X2 A ′2和B2 E ′相互作用电子态的高质量振动哈密顿量，模拟了NO3-的负离子光剥离谱.模拟结果与实验结果非常吻合，谱带位置精确到几十cm-1以内，相对强度也如实地再现。这使得一些额外的洞察光谱的NO3和相当明确的分配的一些功能的负离子光剥离光谱。最重要的是发现该功能ca。在原点以上1060 cm-1处有相当大的贡献，可以归因于NO3中从阴离子基态到ν3能级的跃迁;附近的ν1能级在实验分辨率下是无法分辨的。因此，韦弗等人的工作似乎为NO3的这种难以捉摸且颇具争议的振动态提供了一个实验确定的位置。
A high-quality vibronic Hamiltonian, recently constructed for the X2A′2 and B2E′ interacting electronic states in the NO3 radical, has been used to simulate the negative ion photodetachment spectrum of NO3–. The simulation is in striking agreement with experiment; band positions are accurate to within a few tens of cm–1, and relative intensities are also faithfully reproduced. This allows for some additional insight into the spectroscopy of NO3 and the quite unambiguous assignment of some of the features in the negative ion photodetachment spectrum. Most significant is the finding that the feature ca. 1060 cm–1 above the origin contains a sizable contribution that can be assigned to a transition from the anion ground state to the ν3 level in NO3; the nearby ν1 level is unresolvable at the experimental resolution. Thus, the work of Weaver et al. appears to provide an experimentally determined position for this elusive and rather controversial vibrational state of NO3.