Ion-pair dissociation of N2O in the 16.25-16.41 eV: dynamics and electronic structure.
Ion-pair dissociation of N2O in the 16.25-16.41 eV: dynamics and electronic structure.
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N2O 在 16.25-16.41 eV 范围内的离子对解离：动力学和电子结构。
DOI：
10.1063/1.2965593
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
Y. Mo
中科院分区：
文献类型：
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作者：
Chang Zhou;Y. Mo
用速度图成像方法和可调谐XUV激光研究了N（2）O ->（XUV）N（2）（+）（X（2）Sigma（g）（+），v）+ O（-）（（2）P（j））在16.248，16.271，16.389和16.411eV的离子对解离动力学.用量子化学从头计算方法研究了离子对态的电子结构。测量了光碎片的平动能分布和角分布。结果表明，约40%的可用能量转化为平移能，第一激发振动态的布居最强的所有四个激发能。各向异性参数β约为1。在CASSCF 6 -311++g（3df）水平上的从头计算结果表明，离子对态的平衡几何为非线性，键长R（N-N）= 1.10，键角R（N-O）= 2.15，N-N-O = 103度.离子对态是由电子从N[三键]N的成键σ轨道迁移到主要位于O原子上的反键σ轨道形成的。结合实验和理论计算结果，我们认为离子对的解离是通过具有（1）Sigma（+）对称性的Rydberg态的预解离发生的，并收敛到离子核N（2）O（+）（A（2）Sigma（+））.
The ion-pair dissociation dynamics of N(2)O -->(XUV) N(2)(+)(X (2)Sigma(g)(+), v) + O(-)((2)P(j)) at 16.248, 16.271, 16.389, and 16.411 eV have been studied using the velocity map imaging method and tunable XUV laser. The electronic structures of the ion-pair states have been studied by employing the ab initio quantum chemical calculation. The translational energy distributions and the angular distributions of the photofragments have been measured. The results show that about 40% of available energies are transformed into the translational energies, and the first excited vibrational states are populated most strongly for all four excitation energies. The anisotropy parameters beta are approximately 1. The ab initio calculations at the level of CASSCF6-311++g(3df) show that the equilibrium geometries of the ion-pair states are nonlinear with bond lengths R(N-N) = 1.10 A, R(N-O) = 2.15 A, and bond angle N-N-O = 103 degrees, respectively. The ion-pair states are formed by electron migration from the bonding sigma orbital of N[triple bond]N to the antibonding sigma orbital localized primarily on the O atom. Combining the experimental and theoretical results, it is concluded that the ion-pair dissociation occurs via predissociation of Rydberg states with (1)Sigma(+) symmetry, which converges to the ion-core N(2)O(+)(A (2)Sigma(+)).
负碎片离子速度成像光谱仪:在O_2和N_2O离子对解离动力学中的应用
DOI：
--
发表时间：
2005
期刊：
J.Electron Spectrosc. 148
影响因子：
--
作者：
Y.Hikosaka;E.Shigemasa
通讯作者：
E.Shigemasa