Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O2 and its ions
Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O2 and its ions
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O-2及其离子基态振动和旋转光谱的精确全电子计算
DOI：
10.1088/1674-1056/28/7/073101
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发表时间：
2019-07
期刊：
影响因子：
--
通讯作者：
Bing Yan
中科院分区：
文献类型：
--
作者：
Qiao-Xia Wang;Yu-Min Wang;Ri Ma;Bing Yan
用显式关联多参考组态相互作用方法计算了基态O2及其阳离子O2+和阴离子O2 −的势能曲线、光谱常数和低振动转动能级.零级参考波函数采用全活性空间多组态自洽场方法处理，该方法对活性空间进行了仔细的选择，并在全价活性空间中增加了一个额外的分子轨道π u。计算中考虑了氧原子1 s核的电子关联。分子能量的Davidson校正被认为是较高电子激发的原因。在计算势能曲线时考虑了相对论效应，包括标量相对论效应和自旋轨道耦合效应。这些物理效应的光谱常数进行了检查。根据计算得到的势能曲线确定了O2及其离子的振动-转动谱的低能级。与现有的实验进行了比较，并获得了良好的协议的振动和转动参数。给出了实验上稀疏的O2-分子的光谱常数和振转光谱。我们的研究将为这些简单但重要的分子系统的进一步理论和实验研究提供一些启示。（文件）
The potential energy curves, spectroscopic constants, and low-lying vibration–rotation levels of ground-state O 2 and its cation O 2+ and anion O 2− were calculated with the explicitly correlated multireference configuration interaction method. The zeroth-order reference wavefunction was treated with the complete active space multiconfigurational self-consistent field method, in which the active space was carefully selected, and an additional molecular orbital π u was added into the full valence active space. The electron correlation of the 1s core in the oxygen atom was considered in the computations. The Davidson correction on molecular energy was considered to account for higher electron excitation. The relativistic effects, including the scalar relativistic effect and spin–orbit coupling, were considered in the computation of potential energy curves. These physical effects on the spectroscopic constants were examined. The low-lying levels of vibration–rotation spectra of O 2 and its ions were determined based on the computed potential energy curves. Comparisons with available experiments were made and excellent agreement was obtained for the vibrational and rotational parameters. The spectroscopic constants and vibration–rotation spectrum of O 2−, which is sparse in experiments, were provided. Our study will shed some light on further theoretical and experimental studies on these simple but important molecular systems.(paper)
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DOI：
10.1063/1.3298376
发表时间：
2010-02
期刊：
The Journal of chemical physics
影响因子：
--
作者：
L. Bytautas;N. Matsunaga;K. Ruedenberg
通讯作者：
L. Bytautas;N. Matsunaga;K. Ruedenberg
影响因子：
2.8
作者：
M. Travers;D. Cowles;G. Ellison
通讯作者：
M. Travers;D. Cowles;G. Ellison
DOI：
10.1088/1009-1963/15/10/017
发表时间：
2006-10
期刊：
Chinese Physics
影响因子：
--
作者：
Yan-Peng Zhang;Jian-Ping Song;Chen-Li Gan;Xiang-An Yan;Zhi-Qiang Nie;Jiang Tong;Li Ling;Du Kai;Xiang-Chen Zhang;Ke-Qing Lu;E. Eyler
通讯作者：
Yan-Peng Zhang;Jian-Ping Song;Chen-Li Gan;Xiang-An Yan;Zhi-Qiang Nie;Jiang Tong;Li Ling;Du Kai;Xiang-Chen Zhang;Ke-Qing Lu;E. Eyler
影响因子：
1.4
作者：
L. Zheng;Xiao-hua Yang;Ling-ling Wu;K. Kaniki;Ying-chun Guo;Yuyan Liu;Yang-qin Chen
通讯作者：
L. Zheng;Xiao-hua Yang;Ling-ling Wu;K. Kaniki;Ying-chun Guo;Yuyan Liu;Yang-qin Chen
影响因子：
4.4
作者：
Hill, J. Grant;Mazumder, Shivnath;Peterson, Kirk A.
通讯作者：
Peterson, Kirk A.