LiH分子赝势量子蒙特卡罗计算的光谱数据
Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations
摘要：
利用量子蒙特卡罗和量子化学技术研究了氢化锂分子的赝势模型。计算了原子间相互作用势，并与实验光谱常数和阱深进行了比较。测试了两种新近发展的赝势，并研究了引入Li核极化势的影响。计算是足够准确的，以隔离的赝势和核心极化势的错误。芯价关联和芯弛豫被发现是重要的，在确定原子间的潜力。
英文摘要：
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic constants and well depth. Two recently-developed pseudopotentials are tested, and the effects of introducing a Li core polarization potential are investigated. The calculations are sufficiently accurate to isolate the errors from the pseudopotentials and core polarization potential. Core-valence correlation and core relaxation are found to be important in determining the interatomic potential.
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