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首页> 外文期刊>International Journal of Quantum Chemistry >Spectroscopic investigations on AlH(X~1Σ~+) radical using multireference configuration interaction theory in combination with correlation-consistent quintuple basis set augmented with diffuse functions
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Spectroscopic investigations on AlH(X~1Σ~+) radical using multireference configuration interaction theory in combination with correlation-consistent quintuple basis set augmented with diffuse functions

机译：结合多参考组态五元基集和扩散函数增强的多参考组态相互作用理论对AlH（X〜1Σ〜+）自由基进行光谱研究

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摘要

The equilibrium internuclear separations, harmonic frequencies, and potential energy curves (PECs) of the AlH(X~1Σ~+) radical have been investigated using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell-Sorbie function, which are used to reproduce the spectroscopic parameters (D_e, D_0, ω_eχ_e, α_e, and B_e). By comparison with the available experimental results, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The present D_0, D_e, R_e, ω_e, ω_eχ_e, α_e, and B_e are of 3.0731 eV, 3.1775 eV, 0.16510 nm, 1683.37 cm~(-1), 29.3786 cm ~(-1), 0.18876 cm~(-1), and 6.3663 cm~(-1), respectively, which almost perfectly conform to the available measurements. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, the total of 26 vibrational states is predicted when the rotational quantum number J is set to equal zero (J = 0) by numerically solving the radial Schr?dinger equation of nuclear motion with the Numerov method. The complete vibrational levels, classical turning points, inertial rotation, and centrifugal distortion constants are determined when J = 0 for the first time, which are in excellent agreement with the available experimental data.
机译：使用高精度价态内缩多参考构型相互作用（MRCI）方法并结合一系列相关性，研究了AlH（X〜1Σ〜+）自由基的平衡核间距，谐波频率和势能曲线（PEC）在化合价范围内的基数一致。 PEC均符合Murrell-Sorbie函数，用于复制光谱参数（D_e，D_0，ω_eχ_e，α_e和B_e）。通过与可用的实验结果进行比较，选择在基本设置下获得的PEC，即aug-cc-pV5Z，以研究振动歧管。当前的D_0，D_e，R_e，ω_e，ω_eχ_e，α_e和B_e分别为3.0731 eV，3.1775 eV，0.16510 nm，1683.37 cm〜（-1），29.3786 cm〜（-1），0.18876 cm〜（-1）和分别为6.3663 cm〜（-1），几乎完全符合可用的测量结果。利用在MRCI / aug-cc-pV5Z理论水平确定的电势，当通过旋转求解径向Schr？dinger方程将旋转量子数J设置为等于零（J = 0）时，可以预测总共26个振动状态Numerov方法验证核运动。首次确定J = 0时，将确定完整的振动水平，经典转折点，惯性旋转和离心变形常数，这与可用的实验数据非常吻合。

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