PbH电子结构的GRECP/5e-MRD-CI计算
GRECP/5e-MRD-CI calculation of the electronic structure of PbH
摘要：
用广义相对论有效实势（GRECP）和多参考单激发组态相互作用（MRD-CI）方法对PbH的电子结构进行了关联计算.对Pb采用22电子GRECP，用能级位移技术冻结外核5s，5p和5d赝旋量，因此PbH只有5个外电子关联.在MRD-CI方法的框架下，采用了一种新的相对论多参考态组态选择方案。采用最近提出的一种方法，对Pb原子的[6，4，3，2]关联自旋轨道基组进行了优化，其中自旋轨道基组中的函数由Pb原子不同离子态的计算生成，这些函数被认为是最优的，为某些能量泛函提供了驻点. PbH（$^2Π_{1/2}, ^2Π_{3/2}$）的两个最低电子态的光谱常数与实验数据符合得很好。
英文摘要：
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Double-excitation Configuration Interaction (MRD-CI) methods. The 22-electron GRECP for Pb is used and the outer core 5s, 5p and 5d pseudospinors are frozen using the level-shift technique, so only five external electrons of PbH are correlated. A new configuration selection scheme with respect to the relativistic multireference states is employed in the framework of the MRD-CI method. The [6,4,3,2] correlation spin-orbit basis set is optimized in the coupled cluster calculations on the Pb atom using a recently proposed procedure, in which functions in the spin-orbital basis set are generated from calculations of different ionic states of the Pb atom and those functions are considered optimal which provide the stationary point for some energy functional. Spectroscopic constants for the two lowest-lying electronic states of PbH ($^2Π_{1/2}, ^2Π_{3/2}$) are found to be in good agreement with the experimental data.
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