物理学报2012，Vol.61Issue(24)：178-184,7.
SO＋离子b4∑-态光谱常数和分子常数研究
Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation
摘要
Abstract
The potential energy curve (PEC) of b4∑- electronic state of the SO* cation is calculated using the internally contractea mui- tireference configuration interaction approach with the Davidson modification (MRCI+Q) for internuclear separations from 0.103 to 1.083 nm. The basis set used is a correlation- consistent aug-cc-pV5Z basis set. The spin-orbit coupling effect on the spectroscopic parameters is taken into account by the state interaction approach with the full Breit-Pauli operator with all-electron basis set, aug- cc-pCVTZ. To improve the quality of PEC and spin-orbit coupling constant, core-valence correlation and relativistic corrections are included. Core-valence correlation correction is calculated using a cc-pCVTZ basis set. Relativistic corrections are included by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pVSZ basis set. At the MRCI+Q/aug-cc-pV5Z+CV+DK level, the spin-orbit coupling constant of the SO+ (b4∑-/2,3/2) is 1 cm-1 when the aug-cc-pCVTZ basis set is used for the spin- orbit coupling calculations The spectroscopic parameters are determined and compared with those reported in the literature. Excellent agreement is found between the present results and the measurements. The vibrational level G(v) inertial rotation constant Bv and centrifugal distortion constant Dvare predicted for each vibrational state of the b4∑-electronic state by solving the ro-vibrational Schr6dinger equation of nuclear motion using Numerov's method and those of the first 20 vibrational states are reported for the non- rotation SO+ cation. Comparison with the measurements demonstrates that the present vibrational manifolds are both reliable and accurate. They should be good predictions for future experimental or theoretical research.关键词
旋轨耦合/光谱常数/分子常数/核价相关修正和相对论修正Key words
spin-orbit coupling/spectroscopic parameters/molecular constants/core-valence correlation and relativistic corrections分类
数理科学引用本文复制引用
邢伟,刘慧,施德恒,孙金锋,朱遵略..SO＋离子b4∑-态光谱常数和分子常数研究[J].物理学报,2012,61(24):178-184,7.基金项目
国家自然科学基金（批准号：10874064和61077073）、河南省高校科技创新人才支持计划（批准号：2008HASTIT008）、河南省科技计划（批准号：122300410303）和河南省教育厅自然科学基金（批准号：2011C140002）资助的课题. （）
