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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Spectroscopic investigations on HBr(X-1 Sigma(+)) molecule using MRCI method in combination with correlation-consistent quintuple basis set augmented with diffuse functions
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Spectroscopic investigations on HBr(X-1 Sigma(+)) molecule using MRCI method in combination with correlation-consistent quintuple basis set augmented with diffuse functions

机译：HMR（X-1 Sigma（+））分子的光谱学研究，采用MRCI方法结合具有扩散功能的相关一致五元组

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摘要

The equilibrium internuclear separation, harmonic frequency, dissociation energy and potential energy curve (PEC) of the HBr(X-1 Sigma(+)) molecule have been investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z, in the valence range. The PEC calculations cover the internuclear distance range from 0.08 to 2.08 nm. The PEC is fitted to the analytic Murrell-Sorbie function, which is used to reproduce the spectroscopic parameters, such as omega(e)chi(e), alpha(e), B-e and D-0. The present D-0, D-e, R-e, omega(e), omega(e)chi(e), alpha(e) and B-e are of 3.7665 eV, 3.9289 eV, 0.14195 nm, 2642.68 cm(-1), 45.6118 cm(-1), 0.23525 cm(-1) and 8.40417 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 20 vibrational states is predicted when the rotational quantum number J is set to equal zero (J = 0) by numerically solving the radial Schrodinger equation of nuclear motion. 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：结合使用高精度价态内缩多参考构型相互作用（MRCI）方法，研究了HBr（X-1 Sigma（+））分子的平衡核间距，谐波频率，离解能和势能曲线（PEC）。在价数范围内，用扩散函数aug-cc-pV5Z增强了相关一致的五元组基集。 PEC计算涵盖了0.08至2.08 nm的核间距离范围。 PEC适合于分析型Murrell-Sorbie函数，该函数用于重现光谱参数，例如ω（e）chi（e），alpha（e），B-e和D-0。当前的D-0，De，Re，omega（e），omega（e）chi（e），α（e）和Be分别为3.7665 eV，3.9289 eV，0.14195 nm，2642.68 cm（-1），45.6118 cm （-1），0.23525 cm（-1）和8.40417 cm（-1），几乎完全符合可用的测量。利用在MRCI / aug-cc-pV5Z理论水平确定的电势，通过数值求解核的径向Schrodinger方程，将旋转量子数J设置为等于零（J = 0）时，可以预测总共20种振动状态。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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