Theoretical investigations on CaO ions: vibronic states and photoelectron spectroscopy.
Theoretical investigations on CaO ions: vibronic states and photoelectron spectroscopy.
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CaO 离子的理论研究：振动态和光电子能谱。
DOI：
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发表时间：
2013
影响因子：
2.9
通讯作者：
V. Brites
中科院分区：
文献类型：
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作者：
H. Khalil;F. Le Quéré;C. Léonard;V. Brites
采用aug-cc-pV 5 Z（O）和cc-pCV 5 Z（Ca）基组，在MRCI+Q理论水平上确定了CaO（+）的低电子态X（2）Π和A（2）Σ（+）以及CaO（-）的X（2）Σ（+）和A（2）Π。CaO（+）的两个态在<0.1eV范围内很接近，并通过自旋轨道效应耦合。CaO（-）的X（2）π（+）和A（2）Π（+）态在能量上分离<1 eV，使得第一激发态接近中性CaO的电子基态，并且相对于电子脱离不稳定。利用势能曲线和自旋轨道耦合项，确定了这些离子的电子振动能级。CaO的电离能和电子亲合能分别为6.79和0.79 eV。模拟了CaO（-）和CaO的光电子能谱。
The low-lying electronic states, X(2)Π and A(2)Σ(+) of CaO(+) and X(2)Σ(+) and A(2)Π of CaO(-), have been determined at the MRCI+Q level of theory with the aug-cc-pV5Z(O) and cc-pCV5Z(Ca) basis sets. The two states of CaO(+) are close within <0.1 eV and coupled via spin-orbit effect. The X(2)Σ(+) and A(2)Π states of CaO(-) are energetically separated by <1 eV such that the first excited state is close to the electronic ground state of neutral CaO and unstable with respect to electron detachment. Using the potential energy curves and the spin-orbit coupling terms, the vibronic energy levels of these ions have been determined. The ionization energy and the electron affinity of CaO are calculated at 6.79 and 0.79 eV, respectively. The photoelectron spectra of CaO(-) and CaO have also been simulated.