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Multireference calculations on low-lying states and the X~3 Π_u -~3 Π_g absorption spectra of indium dimers 下载免费PDF全文
Multireference configuration interaction calculations are carried out on 11 Λ-S low-lying electronic states of indium dimers. The states are investigated with spin-orbit pseudopotentials via the state-interacting method, and characterized by fitted spectroscopic constants based on computed potential energy curves. The vibrational structures of the double-potential well 0+g (I) ( 3 Σ g ) state are also analyzed. The experimentally observed absorption spectrum centred at ~ 13000cm-1 is simulated and assigned to X 3 Πu (v=0)-3Πg transition according to the present ab initio calculations on transition energies and dipole moment functions. 相似文献
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采用密度泛函理论确定La2与Lan F(n=1,2)分子的电子与结构特性.应用最小二乘法拟合出La2和LaF分子的Murrell-Sorbie势能函数,在此基础上推导出光谱数据和力常数.基态La2F分子具有C2v对称性的弯曲结构,电子态4A2,结合能为7.89 eV.用多体项展式理论得出La2 F的解析势能函数,其等值势能图准确再现了La2 F分子的平衡结构. 相似文献
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