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Accurate spectroscopic constants of the lowest two electronic states in S_2 molecule with explicitly correlated method

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Chinese Physics B 2016年第1期25卷 543-548页

作者：魏长立张晓美丁大军闫冰 Institute of Atomic and Molecular Physics Jilin University

A computational scheme for accurate spectroscopic constants was presented in this work and applied to the lowest two electronic states of sulfur dimer. A high-level ab initio calculation utilizing explicitly correlated multireference con- figuration interaction method （MRCI-F12） was performed to compute the potential energy curves （PECs） of the ground triplet X3Eg and first excited singlet alAg states of sulfur dimer with cc-pCVXZ-F12（X = T, Q） basis sets. The effects of Davidson modification, core-valence correlation correction, and scalar relativistic correction on the spectroscopic con- stants were examined. The vibration-rotation spectra of the two electronic states were provided. Our computational results show excellent agreement with existing available experimental values, and the errors of main spectroscopic constants are within 0.1% order of magnitude. The present computational scheme is cheap and accurate, which is expected for extensive investigations on the potential energy curves or surfaces of other molecular systems.

关键词： sulfur dimer MRCI-F12 spectroscopic parameter core-valence correlation

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Spectroscopic Parameters of X^3∑^-, a^1△, and A^＇3△ Electronic States of SO Radical

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Chinese Journal of Chemical Physics 2012年第5期25卷 533-539,I0003页

作者： Jie-min Wang Heng-qiang Feng Jin-feng Sun De-heng Shi Zun-lue Zhu Department of Physics and Electronic Information Luoyang Normal CollegeLuoyang 471022China College of Physics and Information Engineering Henan Normal UniversityXinxiang 453007China

The potential energy curves （PECs） of three low-lying electronic states （X^3∑, a^1△, 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.

关键词： Spectroscopic parameter core-valence correlation Relativistic correction Extrapolation

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