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本文选择STO—3G基函数集合,对B_2分子进行了从头算。选定键长(R=1.589A°),自旋多重变取1、3、5、7,分别按KHF与UHF法来研究B_2的电子结构。得到各种状态的十项能量数据和各分子轨道能量高低的信息。计算结果表明B_2分子的基态为~3∑g,认为~1∑g~+和~5∑_u~-是基态的论点值得商榷。本文算出的B_2分子键能(1.069560917ev)比用简单HF法所得数值更接近实验值。另外还对B原子做了ab initio计算,并结合B_2分子的基态各占据分子轨道能量数据,作出了B原子和B_2分子基态的能级关联图。根据自旋多重度等于3的B_2分子STO基轨道集居数的分析,对B_2分子基态电子结构的传统看法提出异议,认为基态B_2分子的电子组态应为:
In this paper, we choose the set of basis functions of STO-3G and ab initio calculation of B_2 molecules. Selected bond length (R = 1.589A °), multiple spin spin 1, 3, 5, 7, respectively, by KHF and UHF method to study the electronic structure of B_2. Get all kinds of state of the ten energy data and the molecular orbital energy level information. The calculation results show that the ground state of B 2 molecule is ~ 3Σg, and the arguments that ~ 1Σg ~ + and ~ 5Σ_u ~ - are ground states are debatable. The calculated B 2 bond energy (1.069560917ev) is closer to the experimental value than that obtained by simple HF method. In addition, the ab initio calculation of B atom was made. Based on the energy data of each molecule occupied by the ground state of B_2 molecule, energy levels of B atom and B_2 molecule were obtained. Based on the analysis of the population of STO-based orbital of B 2 molecules with spin multiplicity equal to 3, we disagree with the traditional view of the ground-state electronic structure of B 2 molecule that the electronic configuration of ground state B 2 molecule should be: