| PuO分子X5Σ-态的势能函数及热力学函数的量子力学计算 |
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| 作者姓名： | 高涛 王红艳 易有根 谭明亮 朱正和 孙颖 汪小琳 傅依备 |
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| 摘 要： | The potential energyfunction for ground state X5Σ- of the PuO molecule was worked outby the quadratic configuration interaction of single and double substitution method, basedon the approximation of relativistic effective core potential for Pu atom and all-electron6-311G basis set for O atom. The calculated results for Re,De,Be,αe,ωeand ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.Inaddition,the thermodynamic functions ΔH0,ΔS0，ΔG0 andCp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol，96.16J/mol.K，-147.55kJ/mol,and31.5656J/mol.K,respectively. All these results are in good agreementwith the experimental data.
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