物理学报Issue(6)：131-136,6.DOI:10.7498/aps.62.063301
从头计算研究BCl基态和激发态的势能曲线和光谱性质
Ab initio calculation on the potential energy curves and spectroscopic properties of the low-lying excited states of BCl+∗
摘要
Abstract
The high level quantum chemistry ab initio multi-reference configuration interaction method with reasonably large aug-cc-pVQZ basis sets is used to calculate the potential energy curves of 14Λ-S states of BCl+ radical correlated to the dissociation limit B+(1Sg)+Cl(2Pu) and B(2Pu)+Cl+(3Pg). In order to get the better potential energy curves, the Davidson correction and scalar relativistic effect are taken into consideration. The spin-orbit interaction is first considered, which makes the lowest 4Λ-S states split to 7Ωstates. The calculational results show that the avoided crossing rule exists between theΩstates of the same symmetry. The analyses of the electronic structures ofΛ-S states determine the electronic transition of each state and demonstrates that theΛ-S electronic states are multi-configurational in nature. Then the spectroscopic constants of the boundΛ-S andΩ states are obtained by solving the radial Schr¨odinger equation. By comparison with experimental results, the spectroscopic constants of ground states are in good agreement with the observed values. The remaining computational results are reported for the first time.关键词
势能曲线/光谱参数/多参考组态相互作用方法/旋轨耦合Key words
potential energy curve/spectroscopic constant/multi-reference configuration interaction method/spin-orbit coupling引用本文复制引用
于坤,张晓美,刘玉芳†..从头计算研究BCl基态和激发态的势能曲线和光谱性质[J].物理学报,2013,(6):131-136,6.基金项目
国家自然科学基金(批准号:61201007)和中央高等院校基本科研业务费(批准号. ZYGX2011J022)资助的课题 （批准号:61201007）
