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首页> 外文期刊>International Journal of Quantum Chemistry >Spectroscopic investigations on HBr~+ (X~2Π) ion using CCSD(T) theory in combination with cc-pV5Z basis set
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Spectroscopic investigations on HBr~+ (X~2Π) ion using CCSD(T) theory in combination with cc-pV5Z basis set

机译：使用CCSD（T）理论结合cc-pV5Z基集对HBr〜+（X〜2Π）离子进行光谱研究

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摘要

The equilibrium internuclear separations, harmonic frequencies, and potential energy curves (PECs) of the HBr~+(X~2Π) ion have been investigated using the coupled-cluster singles-doubles-approximate- triples [CCSD(T)] theory in combination with the 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 such as D_e, ω_eπ_e, α_e, B_e, and D_0. The present D _0, D_e, R_e, ω_e, ω_eπ_e, α_e, and B_e obtained at the cc-pV5Z basis set are of 3.9730 eV, 4.1243 eV, 0.14427 nm, 2462.970 cm-1, 47.6979 cm~(-1), 0.2361 cm~(-1), and 8.13591 cm~(-1), respectively, which almost perfectly conform to the measurements. With the potential obtained at the UCCSD(T)/cc-pV5Z level of theory, a total of 22 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. The complete vibrational levels and their corresponding 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 experiments.
机译：结合耦合簇单-双-近似-三重[CCSD（T）]理论研究了HBr〜+（X〜2Π）离子的平衡核间距，谐波频率和势能曲线（PEC）价范围内的一系列相关一致基集。 PEC都适合于Murrell-Sorbie函数，用于复制光谱参数，例如D_e，ω_eπ_e，α_e，B_e和D_0。在cc-pV5Z基本集获得的当前D _0，D_e，R_e，ω_e，ω_eπ_e，α_e和B_e分别为3.9730 eV，4.1243 eV，0.14427 nm，2462.970 cm-1、47.6979 cm〜（-1），0.2361 cm〜（-1）和8.13591 cm〜（-1），几乎完全符合测量要求。利用在UCCSD（T）/ cc-pV5Z理论水平上获得的电势，当通过旋转求解径向薛定er将旋转量子数J设置为等于零（J = 0）时，可以预测到总共22个振动状态。核运动方程。首次确定J = 0时，将确定完整的振动水平及其相应的经典转折点，惯性旋转和离心变形常数，这与可用的实验非常吻合。

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