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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Potential energy curves, spectroscopic parameters, and spin-orbit coupling: A theoretical study on 24 Λ-S and 54 Ω states of C _2~ + cation
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Potential energy curves, spectroscopic parameters, and spin-orbit coupling: A theoretical study on 24 Λ-S and 54 Ω states of C _2~ + cation

机译：势能曲线，光谱参数和自旋轨道耦合：C _2〜+阳离子的24Λ-S和54Ω状态的理论研究

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摘要

The potential energy curves (PECs) of 24 Λ-S states and 54 Ω states of the C_2 ~+ cation are studied in detail using an ab initio quantum chemical method. All the PEC calculations are made for internuclear separations from 0.09 to 1.11 nm by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q). All the Λ-S states involved dissociate into the first dissociation limit, C(~3P_g) + C+(~2P_u), of C_2 ~+ cation, of which only the 2~2Σ_g - and 2~4Σ _g - are repulsive. The spin-orbit (SO) coupling effect is accounted for by the Breit-Pauli Hamiltonian with an aug-cc-pCVTZ basis set. To improve the quality of PECs, core-valence correlation and scalar relativistic corrections are included. Core-valence correlation corrections are taken into account with an aug-cc-pCVTZ basis set. Scalar relativistic correction calculations are done by the third-order Douglas-Kroll Hamiltonian approximation with the cc-pVQZ basis set. All the PECs are extrapolated to the complete basis set limit. The convergence observations of present calculations are made, and the convergent behavior is discussed with respect to the basis set and level of theory. With the PECs obtained by the MRCI+Q/CV+DK+56 calculations, the spectroscopic parameters of 22 Λ-S bound states of C_2 ~+ cation are evaluated by fitting the first ten vibrational levels, which are obtained by solving the rovibrational Schr?dinger equation using Numerov's method. In addition, the spectroscopic parameters of 51 Ω bound states generated from these Λ-S bound states are also obtained. The spectroscopic parameters are compared with those reported in the literature. Excellent agreement with available measurements is found. It is expected that the spectroscopic parameters of Λ-S and Ω states reported here are reliable predicted ones.
机译：使用从头算量子化学方法详细研究了C_2〜+阳离子的24Λ-S状态和54Ω状态的势能曲线（PEC）。所有PEC计算都是通过完整的有源空间自洽场方法对0.09到1.11 nm的核间分离进行的，随后是带有Davidson修改（MRCI + Q）的内部收缩多参考配置相互作用方法。所有涉及的Λ-S状态均解离为C_2〜+阳离子的第一个解离极限C（〜3P_g）+ C +（〜2P_u），其中只有2〜2Σ_g-和2〜4Σ_g是排斥的。自旋轨道（SO）耦合效应是由Breit-Pauli Hamiltonian使用aug-cc-pCVTZ基集来解释的。为了提高PEC的质量，包括了核心价相关性和标量相对论校正。使用aug-cc-pCVTZ基集考虑了核心价相关校正。标量相对论校正计算是通过使用cc-pVQZ基集的三阶Douglas-Kroll Hamiltonian逼近完成的。将所有PEC推断到完整的基准集限制。进行了当前计算的收敛观测，并从理论的基础和层次上讨论了收敛行为。利用通过MRCI + Q / CV + DK + 56计算获得的PEC，通过拟合前十个振动水平来评估C_2〜+阳离子的22个Λ-S束缚态的光谱参数，这是通过求解振动Schr得到的。使用Numerov方法的dinger方程。此外，还获得了从这些Λ-S束缚态生成的51Ω束缚态的光谱参数。将光谱参数与文献中报道的参数进行比较。发现与可用测量值极佳的一致性。可以预期，这里报告的Λ-S和Ω状态的光谱参数是可靠的预测参数。

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