| PuO分子X5Σ-态的势能函数及热力学函数的量子力学计算 |
| |
| 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):2222-2227. |
| |
| 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 |
| |
| 作者单位： | (1)四川大学原子分子物理研究所，成都 610065; (2)西南核物理与化学研究所，绵阳 621900 |
| |
| 基金项目： | 中国工程物理研究院基金(批准号：99050731)资助的课题. |
| |
| 摘 要： | 在Pu的相对论有效原子实势近似和O原子6-311G*全电子基函数下，用quadratic configuration interaction of singlely and doublely substitution(QCISD)方法计算了PuO分子基态X5Σ-的Murrell-Sorbie解析势能函数和热力学函数，得到Re,De,Be,αe,ω关键词：
|
| 关 键 词： | 氧化钚分子 势能函数 热力学函数 量子力学 |
| 收稿时间： | 2/5/1999 12:00:00 AM |
ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X5Σ- OF PuO |
| |
| GAO TAO,WANG HONG-YAN,YI YOU-GEN,TAN MING-LIANG,ZHU ZHENG-HE,SUN YING,WANG XIAO-LIN and FU YI-BEI.ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X5Σ- OF PuO[J].Acta Physica Sinica,1999,48(12):2222-2227. |
| |
| Authors: | GAO TAO WANG HONG-YAN YI YOU-GEN TAN MING-LIANG ZHU ZHENG-HE SUN YING WANG XIAO-LIN and FU YI-BEI |
| |
| Abstract: | 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. |
| |
| Keywords: | |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《物理学报》浏览原始摘要信息 |
| 点击此处可从《物理学报》下载免费的PDF全文 |
|
