物理学报Issue(12)：1-9,9.DOI:10.7498/aps.63.123102
BCl分子X1Σ+，a3Π和A1Π态的光谱性质
Spectroscopic properties of BCl (X1Σ+, a3Π, A1Π) molecule
摘要
Abstract
The X1Σ+, a3Πand A1Πstates of BCl molecule are studied using the highly accurate valence internally contracted multireference configuration interaction approach including the Davidson modification. The Dunning’s correlation-consistent basis sets, aug-cc-pV6Z and aug-cc-pV5Z, are used in the study. To obtain more reliable results, the potential energy curves (PECs) of three electronic states are extrapolated to the complete basis set limit by the two-point total-energy extrapolation scheme. The effects of the core-valence correlation and relativistic corrections on the PECs are taken into account. By fitting these PECs, the spectroscopic parameters (Te , Re , ωe , ωe x e , B e , αe and D e ) of the X1Σ+, a3Π and A1Π states of BCl are determined. These parameter values coincide with the experimental results. In addition, the whole vibrational states for X1Σ+, a3Πand A1Πstates at J =0 (J is the rotational quantum number) are determined by numerically solving the radical Schrödinger equation of the nuclear motion of diatomic molecules. For each vibrational state, the vibrational level and inertial rotation constants are obtained, which are in excellent accordance with the experimental results. With the potential energy curves obtained at MRCI+Q/56+CV+DK level and the MRCI wave functions, the Franck-Condon factors, radiative lifetime of transition from a3Π and A1Π to the ground state are computed.关键词
势能曲线/光谱常数/分子常数/辐射寿命Key words
potential energy curve/spectroscopic parameter/molecular constant/radiative lifetime引用本文复制引用
刘慧,邢伟,施德恒,孙金锋,朱遵略..BCl分子X1Σ+，a3Π和A1Π态的光谱性质[J].物理学报,2014,(12):1-9,9.基金项目
国家自然科学基金(批准号:61077073)、河南省科技计划(批准号:142300410201)和河南省教育厅科技计划重点项目(批准号:14B140023)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant No.61077073), the Science and Techno-logy Project of Henan Province, China (Grant No.142300410201), and the Program for Science and Technology of the Educational Bureau of Henan Province, China (Grant No.14B140023) （批准号:61077073）
