物理学报Issue(19)：165-170,6.DOI:10.7498/aps.62.193301
BP+基态和激发态的势能曲线和光谱性质的研究
Investigation on the potential energy curves and spectroscopic properties of the low-lying excited states of BP
摘要
Abstract
The multi-reference configuration interaction (MRCI) method in quantum chemistry is used to investigate the BP+ at the level of aug-cc-pVQZ basis set. The potential energy curves of 6Λ-S states of BP+ radical are obtained, which can be correlated to the dissociation limit B+(1Sg)+P(4Su), B+(1Sg)+P(2Du) and B+(1Sg)+P(2Pu). In order to get the accurate potential energy curves, the Davidson correction (+Q) and scalar relativistic effect are taken into consideration. Analyses of the electronic structures ofΛ-S states demonstrate that theΛ-S electronic states are multi-configurational in nature. The spin-orbit interaction is considered for the first time sofar as we have, which makes 6Λ-S states split to 10Ωstates. The calculation results show that the crossing between theΩstates of the same symmetry can be aveided. Then the spectroscopic constants of the boundΛ-S andΩstates are obtained by solving the radial Schr ¨odinger equation with the program LEVEL8.0 according to the MRCI wave functions. By comparing with available experimental results, the spectroscopic constants of ground states are in good agreement with the available theoretical values. The remaining computational results in this paper are reported also for the first time.关键词
多参考组态相互作用方法(MRCI)/势能曲线/光谱常数/旋轨耦合效应Key words
multi-reference configuration interaction method(MRCI)/potential energy curve/spectroscopic con-stant/spin-orbit coupling引用本文复制引用
郭雨薇,张晓美,刘彦磊,刘玉芳..BP+基态和激发态的势能曲线和光谱性质的研究[J].物理学报,2013,(19):165-170,6.基金项目
国家自然科学基金(批准号:11274096)和河南省创新型科技人才队伍建设工程(批准号:124200510013)资助的课题 （批准号:11274096）
