Jie-min Wang, Heng-qiang Feng, Jin-feng Sun, De-heng Shi, Zun-lue Zhu. Spectroscopic Parameters of X3∑-, a1△, and A'3△ Electronic States of SO Radical[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 533-539. doi: 10.1088/1674-0068/25/05/533-539
Citation: Jie-min Wang, Heng-qiang Feng, Jin-feng Sun, De-heng Shi, Zun-lue Zhu. Spectroscopic Parameters of X3-, a1△, and A'3△ Electronic States of SO Radical[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 533-539. doi: 10.1088/1674-0068/25/05/533-539

Spectroscopic Parameters of X3-, a1△, and A'3△ Electronic States of SO Radical

doi: 10.1088/1674-0068/25/05/533-539
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.41074124 and No.61077073), the Program for Science & Tech-nology Innovation Talents in Universities of Henan Province (No.2010HASTIT022), and the Program for Science & Techno
  • Received Date: 2012-07-23
  • 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.
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Spectroscopic Parameters of X3-, a1△, and A'3△ Electronic States of SO Radical

doi: 10.1088/1674-0068/25/05/533-539
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.41074124 and No.61077073), the Program for Science & Tech-nology Innovation Talents in Universities of Henan Province (No.2010HASTIT022), and the Program for Science & Techno

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.

Jie-min Wang, Heng-qiang Feng, Jin-feng Sun, De-heng Shi, Zun-lue Zhu. Spectroscopic Parameters of X3∑-, a1△, and A'3△ Electronic States of SO Radical[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 533-539. doi: 10.1088/1674-0068/25/05/533-539
Citation: Jie-min Wang, Heng-qiang Feng, Jin-feng Sun, De-heng Shi, Zun-lue Zhu. Spectroscopic Parameters of X3-, a1△, and A'3△ Electronic States of SO Radical[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 533-539. doi: 10.1088/1674-0068/25/05/533-539

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