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Spectroscopic Parameters of X3-, a1△, and A'3△ Electronic States of SO Radical
Jie-min Wang*1, Heng-qiang Feng1, Jin-feng Sun1,2, De-heng Shi2, Zun-lue Zhu2
1.Department of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China;2.College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
Abstract:
The potential energy curves (PECs) of three low-lying electronic states (X3-, a1△, and A'3△) of SO radical have been studied by ab initio quantum chemical method. The calcula-tions were carried out with the full valence complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration in-teraction (MRCI) approach in combination with correlation-consistent basis sets. Effects of the core-valence correlation and relativistic corrections on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCVDZ basis set. The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification (MRCI+Q). These PECs are extrapolated to the complete basis set limit by the two-point energy extrapolation scheme. With these PECs, the spectroscopic parameters are determined.
Key words:  Spectroscopic parameter, Core-valence correlation, Relativistic correction, Extrapolation
FundProject:
SO自由基X3-, a1△和A'3△电子态的光谱常数
王杰敏*1, 冯恒强1, 孙金锋1,2, 施德恒2, 朱遵略2
1.洛阳师范学院物理与电子信息学院,洛阳471022;2.河南师范大学物理与信息工程学院,新乡453007
摘要:
采用内收缩多参考组态相互作用(MRCI)方法计算了SO自由基X3-, a1△和A'3△电子态的势能曲线. 采用Davidson修正避免由于MRCI方法本身的大小一致性缺陷产生的误差. 进一步考虑了相对论修正和核价相关修正对势能曲线的影响. 相对论修正是利用二阶Douglas-Kroll 哈密顿近似在cc-pV5Z基组水平进行的;同时核价相关修正是在cc-pCVDZ基组水平进行的. 为了提高计算精度,利用两点能量外推法,将各能量外推至完全极限处,得到外推后的势能曲线,再对势能曲线进行拟合,得到各种水平下三个电子态的光谱常
关键词:  光谱常数,相对论修正,核价相关修正,外推
DOI:10.1088/1674-0068/25/05/533-539
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