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A study on spectroscopic parameters of X2+, A2 and B2+ low-lying electronic states of SiN radical

Wang Jie-Min Feng Heng-Qiang Sun Jin-Feng Shi De-Heng Li Wen-Tao Zhu Zun-Lüe

A study on spectroscopic parameters of X2+, A2 and B2+ low-lying electronic states of SiN radical

Wang Jie-Min, Feng Heng-Qiang, Sun Jin-Feng, Shi De-Heng, Li Wen-Tao, Zhu Zun-Lüe
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  • Received Date:  05 July 2012
  • Accepted Date:  30 July 2012
  • Published Online:  05 January 2013

A study on spectroscopic parameters of X2+, A2 and B2+ low-lying electronic states of SiN radical

  • 1. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China;
  • 2. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 41074124), the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2010HASTIT022) and the Program for Science and Technology of Henan, China (Grant Nos. 122300410331, 12A140009).

Abstract: The potential energy curves (PECs) of X2+, A2 and B2+ low-lying electronic states of SiN radical are investigated using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach combining the full valence complete active space self-consistent field method. In the present calculations, the basis sets used are correlation-consistent basis sets, aug-cc-pV6Z. The PECs determined by the MRCI calculations are corrected for size-extensivity errors by means of the Davidson modification (MRCI +Q). To obtain more reliable results, effects of the core-valence correlation and relativistic correction on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCV5Z 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. With these PECs, the spectroscopic parameters are determined. A comparison with the experimental data shows that the present spectroscopic parameters are more accurate than the previous calculations.

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