| 引用本文格式: Chen Zhi-Chu,Yue Xian-Fang,Meng Fan-Hua,Man Zhong-Xiao. Study on the analytical potential energy function, spectroscopic parameters and vibrational energy levels for C_2^+ (X^4 Σ_g^-,1^4 Σ_u^+) [J]. J. At. Mol. Phys., 2024, 41(3): 031008 (in Chinese) [陈治础,岳现房,孟凡华,满忠晓. C_2^+ (X^4 Σ_g^-,1^4 Σ_u^+)离子体系解析势能函数、光谱常数和振动能级研究 [J]. 原子与分子物理学报, 2024, 41(3): 031008] |
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| C_2^+ (X^4 Σ_g^-,1^4 Σ_u^+)离子体系解析势能函数、光谱常数和振动能级研究 |
| Study on the analytical potential energy function, spectroscopic parameters and vibrational energy levels for C_2^+ (X^4 Σ_g^-,1^4 Σ_u^+) |
| 摘要点击 153 全文点击 26 投稿时间：2022-09-04 修订日期：2022-09-13 |
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| DOI编号
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| 中文关键词
解析势能函数 光谱常数 振动能级 |
| 英文关键词
Analytical potential energy function Spectroscopic parameter Vibration energy levels |
| 基金项目
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| 中文摘要
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| 采用多参考组态相互作用（MRCI）方法，结合aug-cc-pV6Z（AV6Z）基组，计算了C_2^+(X^4 Σ_g^-，1(_ ^4)Σ_u^+ )的势能曲线，计算过程中考虑了Davidson修正和相对论效应，并将结果外推至完备基组（CBS）的极限. 基于得到的单点能量，用最小二乘法方法进行了Murrell-Sorbie函数拟合，得到了势能函数解析式（APEF）. 基于APEF，计算了C_2^+(X^4 Σ_g^-,1(_ ^4)Σ_u^+ )离子体系的离解能D_e，平衡核间距R_e，光谱常数ω_e，ω_e χ_e，B_e，α_e，结果与实验和其他理论计算值符合较好. 通过求解双原子分子核运动的Schrödinger方程，得到了C_2^+(X^4 Σ_g^-,1(_ ^4)Σ_u^+ )在j=0时的振动能级. 分别计算了每个振动态的惯性转动常数B_v及6个离心畸变常数D_v, H_v, L_v, M_v, N_v, O_v，画出了振动能级图像. 该工作可以为后续研究工作提供数据参考. |
| 英文摘要
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| The potential energy curves of C_2^+(X^4 Σ_g^-,1(_ ^4)Σ_u^+ ) are calculated using the multi-reference correction and relativistic effect are considered in the calculation process. The results are extrapolated to the limit of complete basis set(CBS). The fitting potential energy curves by the Murrell-Sorbie function and least square method are in good agreement with the ab initio results, and the analytical potential energy function (APEF) is obtained. Based on APEF, the dissociation energy D_e, equilibrium distance R_e and spectroscopic parameters ω_e, ω_e χ_e, B_e, α_e of C_2^+(X^4 Σ_g^-, 1(_ ^4)Σ_u^+ ) are calculated. The results are in good agreement with the experimental and other theoretical calculated values. By solving the Schrödinger equation of diatomic molecular nucleus motion, vibrational energy levels of C_2^+ (X^4 Σ_g^-,1^4 Σ_u^+) at j=0 are obtained. The inertial rotation constant B_v and 6 centrifugal distortion constants D_v, H_v, L_v, M_v, N_v, O_v corresponding to each vibration state are calculated. The vibration energy levels are plotted. It can provide data reference for further research work. |
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