物理学报2013，Vol.62Issue(1)：139-145,7.DOI:10.7498/aps.62.013105
SiN自由基X2∑+,A2∏和B2∑+电子态的光谱常数研究
A study on spectroscopic parameters of X2∑+, A2∏ and B2∑+ low-lying electronic states of SiN radical
摘要
Abstract
The potential energy curves (PECs) of X2∑+, A2Ⅱ 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 PEC 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.关键词
SiN/光谱常数/相对论修正/核价相关修正Key words
SiN/ spectroscopic parameter/ core-valence correlation correction/ relativistic correction引用本文复制引用
王杰敏,冯恒强,孙金锋,施德恒,李文涛,朱遵略..SiN自由基X2∑+,A2∏和B2∑+电子态的光谱常数研究[J].物理学报,2013,62(1):139-145,7.基金项目
国家自然科学基金(批准号:41074124)、河南省高校科技创新人才支持计划(批准号:2010HASTTT022)、河南省科技厅基础研究项目(批准号:122300410331)和河南省教育厅自然科学研究计划(批准号:12A140009)资助的课题. （批准号:41074124）
