物理学报Issue(7)：073302-1-073302-6,6.DOI:10.7498/aps.63.073302
从头计算研究BP分子的势能曲线和光谱性质
Ab initio calculation of the p otential energy curves and sp ectroscopic prop erties of BP molecule
摘要
Abstract
A high-precision quantum chemistry ab initio multi-reference configuration interaction method with aug-cc-pVQZ basis sets has been used to calculate the four states of BP molecule. The four Λ-S states are X3Π, 3Σ-, 5Π and 5Σ-, which are correlated to the lowest dissociation limit of B(2Pu)+P(4Su). Analysis of the electronic structures ofΛ-S states shows that theΛ-S electronic states are essentially multi-configurational. We take the spin-orbit interaction into account for the first time so far as we know, which makes the fourΛ-S states split into fifteenΩstates. 3Π0+ state is confirmed to be the ground Ω state. The SOC effect is essential for the BP molecule, which leads to the avoided crossings for 0+ and 1 states from X3Π and 3Σ-. Based on the PECs of Λ-S and Ω states, the accurate spectroscopic constants are obtained by solving the radial Schrödinger equation. The spectroscopic results may be conducive to further research on BP molecule in experiment and theory.关键词
BP分子/MRCI+Q/势能曲线(PEC)/旋轨耦合(SOC)Key words
BP molecule/MRCI+Q/potential energy curve (PEC)/spin-orbit coupling (SOC)引用本文复制引用
王文宝,于坤,张晓美,刘玉芳..从头计算研究BP分子的势能曲线和光谱性质[J].物理学报,2014,(7):073302-1-073302-6,6.基金项目
国家自然科学基金(批准号:11274096)和河南省高校科技创新团队(批准号:13IRTSTHN016)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant No.11274096), and the University Science and Technology Innovation Team Support Project of Henan Province, China (Grant no.13IRTSTHN016) （批准号:11274096）
