| 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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| 引用本文： | 高涛,王红艳,易有根,谭明亮,朱正和,孙颖,汪小琳,傅依备.PuO分子X5Σ-态的势能函数及热力学
函数的量子力学计算[J].物理学报,1999,48(12):5. |
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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 energy
function for ground state X5Σ- of the PuO molecule was worked out
by the quadratic configuration interaction of single and double substitution method, based
on the approximation of relativistic effective core potential for Pu atom and all-electron
6-311G basis set for O atom. The calculated results for Re,De,Be,αe,ωe
and ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.In
addition,the thermodynamic functions ΔH0,ΔS0，ΔG0 and
Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol，96.16J/mol.K，-147.55kJ/mol,and
31.5656J/mol.K,respectively. All these results are in good agreement
with the experimental data.
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